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27588-39-2 | 1-Piperazinepropanol, 4-(2-methoxy-2-phenylethyl)-α-[4-[2-(1-piperidinyl)ethoxy]phenyl]-, hydrochloride (1:3)
CAS No: 27588-39-2 Catalog No: AG002U5P MDL No:
Product Description
Catalog Number:
AG002U5P
Chemical Name:
1-Piperazinepropanol, 4-(2-methoxy-2-phenylethyl)-α-[4-[2-(1-piperidinyl)ethoxy]phenyl]-, hydrochloride (1:3)
CAS Number:
27588-39-2
Molecular Formula:
C29H46Cl3N3O3
Molecular Weight:
591.0528
IUPAC Name:
3-[4-(2-methoxy-2-phenylethyl)piperazin-1-yl]-1-[4-(2-piperidin-1-ylethoxy)phenyl]propan-1-ol;trihydrochloride
InChI:
InChI=1S/C29H43N3O3.3ClH/c1-34-29(26-8-4-2-5-9-26)24-32-20-18-31(19-21-32)17-14-28(33)25-10-12-27(13-11-25)35-23-22-30-15-6-3-7-16-30;;;/h2,4-5,8-13,28-29,33H,3,6-7,14-24H2,1H3;3*1H
InChI Key:
YWGDHYBVDBEUNB-UHFFFAOYSA-N
SMILES:
COC(c1ccccc1)CN1CCN(CC1)CCC(c1ccc(cc1)OCCN1CCCCC1)O.Cl.Cl.Cl
Properties
Complexity:
551
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
4
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
589.26g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
591.055g/mol
Monoisotopic Mass:
589.26g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
48.4A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
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