N-[(3-chlorophenyl)methyl]-3-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]propanamide

• ChemBase ID: 517164
• Molecular Formular: C22H31ClN2O
• Molecular Mass: 374.94734
• Monoisotopic Mass: 374.2124913
• SMILES: N1(CC2CC=CCC2)CCC(CCC(=O)NCc2cc(Cl)ccc2)CC1
• Canonical SMILES: O=C(NCc1cccc(c1)Cl)CCC1CCN(CC1)CC1CCC=CC1
• InChI: InChI=1S/C22H31ClN2O/c23-21-8-4-7-20(15-21)16-24-22(26)10-9-18-11-13-25(14-12-18)17-19-5-2-1-3-6-19/h1-2,4,7-8,15,18-19H,3,5-6,9-14,16-17H2,(H,24,26)
• InChIKey: GWAOZRGPDWLTSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-chlorophenyl)methyl]-3-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-[(3-chlorophenyl)methyl]-3-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]propanamide
• Synonyms: N-(3-chlorobenzyl)-3-[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.976886
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9038985
• LogD (pH = 7.4): 1.3811064
• Log P: 4.394063
• Molar Refractivity: 110.544 cm^3
• Polarizability: 42.69198 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.87
• LOG S: -5.21
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7