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

• ChemBase ID: 695053
• Molecular Formular: C23H29ClN2O2
• Molecular Mass: 400.94156
• Monoisotopic Mass: 400.19175586
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(Cl)cc2)CC1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N(CC1CCN(CC1)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C23H29ClN2O2/c1-25(23(27)20-5-9-22(28-2)10-6-20)17-19-12-15-26(16-13-19)14-11-18-3-7-21(24)8-4-18/h3-10,19H,11-17H2,1-2H3
• InChIKey: MFODHSDWDKJHOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0002595
• LogD (pH = 7.4): 2.5772133
• Log P: 4.218153
• Molar Refractivity: 115.8345 cm^3
• Polarizability: 44.42312 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.14
• LOG S: -4.38
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6