1-(4-chlorophenyl)-N-({1-[(3-methylphenyl)methyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide

• ChemBase ID: 742532
• Molecular Formular: C24H29ClN2O
• Molecular Mass: 396.95286
• Monoisotopic Mass: 396.19684124
• SMILES: C1(CC1)(C(=O)NCC1CN(Cc2cc(ccc2)C)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)Cc1cccc(c1)C
• InChI: InChI=1S/C24H29ClN2O/c1-18-4-2-5-19(14-18)16-27-13-3-6-20(17-27)15-26-23(28)24(11-12-24)21-7-9-22(25)10-8-21/h2,4-5,7-10,14,20H,3,6,11-13,15-17H2,1H3,(H,26,28)
• InChIKey: QPAQODAQVGFXSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-N-({1-[(3-methylphenyl)methyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-(4-chlorophenyl)-N-({1-[(3-methylphenyl)methyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide
• Synonyms: 1-(4-chlorophenyl)-N-{[1-(3-methylbenzyl)-3-piperidinyl]methyl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• Acid pKa: 15.183007
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8047134
• LogD (pH = 7.4): 3.3699048
• Log P: 5.033905
• Molar Refractivity: 115.9867 cm^3
• Polarizability: 45.084938 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• H Acceptors: 2
• H Donor: 1
• Log P: 4.71
• LOG S: -5.63