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26369-04-0 | 4-Piperidinol, 1-[3-(5H-dibenz[b,f]azepin-5-yl)propyl]-4-[3-(trifluoromethyl)phenyl]-, hydrochloride (1:1)
CAS No: 26369-04-0 Catalog No: AG002SWJ MDL No:
Product Description
Catalog Number:
AG002SWJ
Chemical Name:
4-Piperidinol, 1-[3-(5H-dibenz[b,f]azepin-5-yl)propyl]-4-[3-(trifluoromethyl)phenyl]-, hydrochloride (1:1)
CAS Number:
26369-04-0
Molecular Formula:
C29H30ClF3N2O
Molecular Weight:
515.0095
IUPAC Name:
1-(3-benzo[b][1]benzazepin-11-ylpropyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol;hydrochloride
InChI:
InChI=1S/C29H29F3N2O.ClH/c30-29(31,32)25-10-5-9-24(21-25)28(35)15-19-33(20-16-28)17-6-18-34-26-11-3-1-7-22(26)13-14-23-8-2-4-12-27(23)34;/h1-5,7-14,21,35H,6,15-20H2;1H
InChI Key:
MPDCWXMIVDTQPW-UHFFFAOYSA-N
SMILES:
OC1(CCN(CC1)CCCN1c2ccccc2C=Cc2c1cccc2)c1cccc(c1)C(F)(F)F.Cl
Properties
Complexity:
691
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
514.2g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
515.017g/mol
Monoisotopic Mass:
514.2g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
26.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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