N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylcyclohex-3-ene-1-carboxamide

• ChemBase ID: 522187
• Molecular Formular: C22H31ClN2O
• Molecular Mass: 374.94734
• Monoisotopic Mass: 374.2124913
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(Cl)cc2)CC1)C)C1CC=CCC1
• Canonical SMILES: Clc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)C1CCC=CC1)C
• InChI: InChI=1S/C22H31ClN2O/c1-24(22(26)20-5-3-2-4-6-20)17-19-12-15-25(16-13-19)14-11-18-7-9-21(23)10-8-18/h2-3,7-10,19-20H,4-6,11-17H2,1H3
• InChIKey: WNOQAKHZFVZHRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylcyclohex-3-ene-1-carboxamide
• IUPAC Traditional name: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylcyclohex-3-ene-1-carboxamide
• Synonyms: N-({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-3-cyclohexene-1-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0553358
• LogD (pH = 7.4): 2.6322906
• Log P: 4.27323
• Molar Refractivity: 111.0196 cm^3
• Polarizability: 42.61376 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.06
• LOG S: -4.4
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6