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101564-13-0 | Benzeneacetic acid, α-(1-hydroxycyclohexyl)-, (1-methyl-4-piperidinyl)methyl ester
CAS No: 101564-13-0 Catalog No: AG0004TE MDL No:
Product Description
Catalog Number:
AG0004TE
Chemical Name:
Benzeneacetic acid, α-(1-hydroxycyclohexyl)-, (1-methyl-4-piperidinyl)methyl ester
CAS Number:
101564-13-0
Molecular Formula:
C21H31NO3
Molecular Weight:
345.4757
IUPAC Name:
(1-methylpiperidin-4-yl) 2-(1-hydroxycyclohexyl)-2-phenylpropanoate
InChI:
InChI=1S/C21H31NO3/c1-20(17-9-5-3-6-10-17,21(24)13-7-4-8-14-21)19(23)25-18-11-15-22(2)16-12-18/h3,5-6,9-10,18,24H,4,7-8,11-16H2,1-2H3
InChI Key:
WMYRFQWJUCGVSV-UHFFFAOYSA-N
SMILES:
CN1CCC(CC1)COC(=O)C(C1(O)CCCCC1)c1ccccc1
Properties
Complexity:
446
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
345.23g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
345.483g/mol
Monoisotopic Mass:
345.23g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
49.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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