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

• ChemBase编号: 780903
• 分子式: C20H20ClF3N2O
• 平均质量: 396.8338096
• 单一同位素质量: 396.12162561
• SMILES: C(=O)(c1c(C(F)(F)F)cccc1)NC1CN(Cc2ccc(Cl)cc2)CCC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCCC(C1)NC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H20ClF3N2O/c21-15-9-7-14(8-10-15)12-26-11-3-4-16(13-26)25-19(27)17-5-1-2-6-18(17)20(22,23)24/h1-2,5-10,16H,3-4,11-13H2,(H,25,27)
• InChIKey: YKNLEVRIZJQWCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.257147
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1953402
• LogD (pH = 7.4): 4.582407
• Log P: 4.7381377
• 摩尔折射率: 100.6545 cm^3
• 极化性: 37.501614 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: 4.32
• LOG S: -5.24
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4