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101564-14-1 | Benzeneacetic acid, α-(2-hydroxycyclohexyl)-, (1-methyl-4-piperidinyl)methyl ester, hydrochloride (1:1)
CAS No: 101564-14-1 Catalog No: AG0004TD MDL No:
Product Description
Catalog Number:
AG0004TD
Chemical Name:
Benzeneacetic acid, α-(2-hydroxycyclohexyl)-, (1-methyl-4-piperidinyl)methyl ester, hydrochloride (1:1)
CAS Number:
101564-14-1
Molecular Formula:
C21H32ClNO3
Molecular Weight:
381.9367
IUPAC Name:
2-(1-hydroxycyclohexyl)-3-(1-methylpiperidin-3-yl)-2-phenylpropanoic acid;hydrochloride
InChI:
InChI=1S/C21H31NO3.ClH/c1-22-14-8-9-17(16-22)15-21(19(23)24,18-10-4-2-5-11-18)20(25)12-6-3-7-13-20;/h2,4-5,10-11,17,25H,3,6-9,12-16H2,1H3,(H,23,24);1H
InChI Key:
VFQAJZBEPWEZRN-UHFFFAOYSA-N
SMILES:
CN1CCC(CC1)COC(=O)C(C1CCCCC1O)c1ccccc1.Cl
Properties
Complexity:
454
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
381.207g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
381.941g/mol
Monoisotopic Mass:
381.207g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
60.8A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
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