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

• ChemBase ID: 689350
• Molecular Formular: C22H27ClN2O
• Molecular Mass: 370.91558
• Monoisotopic Mass: 370.18119117
• SMILES: C(=O)(N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1ccccc1)C
• InChI: InChI=1S/C22H27ClN2O/c1-24(22(26)20-7-3-2-4-8-20)16-19-6-5-14-25(17-19)15-13-18-9-11-21(23)12-10-18/h2-4,7-12,19H,5-6,13-17H2,1H3
• InChIKey: MBROWSSPRFRUPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1754266
• LogD (pH = 7.4): 2.7264774
• Log P: 4.417381
• Molar Refractivity: 109.2725 cm^3
• Polarizability: 41.911884 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: 3.92
• LOG S: -4.55
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6