3-[(4-methoxyphenyl)amino]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 648909
• 分子式: C20H22F3N3O2
• 平均质量: 393.4027896
• 单一同位素质量: 393.16641162
• SMILES: C(=O)(N1CC(Nc2ccc(cc2)OC)CCC1)Nc1c(C(F)(F)F)cccc1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H22F3N3O2/c1-28-16-10-8-14(9-11-16)24-15-5-4-12-26(13-15)19(27)25-18-7-3-2-6-17(18)20(21,22)23/h2-3,6-11,15,24H,4-5,12-13H2,1H3,(H,25,27)
• InChIKey: CTVAEPIHLBWWKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)amino]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 3-[(4-methoxyphenyl)amino]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• 别名: 3-[(4-methoxyphenyl)amino]-N-[2-(trifluoromethyl)phenyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.147017
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4193265
• LogD (pH = 7.4): 3.777807
• Log P: 3.7850034
• 摩尔折射率: 103.322 cm^3
• 极化性: 37.288918 Å^3
• 极化表面积: 53.6 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: 2
• Log P: 3.68
• LOG S: -5.67
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 3