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

• ChemBase编号: 664236
• 分子式: C20H22ClFN2O
• 平均质量: 360.8528832
• 单一同位素质量: 360.14046923
• SMILES: N1(Cc2c(F)cccc2)CC(NC(=O)Cc2ccc(Cl)cc2)CCC1
• Canonical SMILES: O=C(Cc1ccc(cc1)Cl)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C20H22ClFN2O/c21-17-9-7-15(8-10-17)12-20(25)23-18-5-3-11-24(14-18)13-16-4-1-2-6-19(16)22/h1-2,4,6-10,18H,3,5,11-14H2,(H,23,25)
• InChIKey: KIZGDKVJPQEKQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}acetamide
• IUPAC传统名: 2-(4-chlorophenyl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}acetamide
• 别名: 2-(4-chlorophenyl)-N-[1-(2-fluorobenzyl)-3-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.303747
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1944041
• LogD (pH = 7.4): 3.7336977
• Log P: 3.9831564
• 摩尔折射率: 98.9486 cm^3
• 极化性: 38.17268 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.42
• LOG S: -4.36
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5