3-{methyl[2-(pyridin-2-yl)ethyl]amino}-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 834179
• 分子式: C21H25F3N4O
• 平均质量: 406.4446096
• 单一同位素质量: 406.1980461
• SMILES: C(=O)(N1CC(N(CCc2ncccc2)C)CCC1)Nc1c(C(F)(F)F)cccc1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)Nc1ccccc1C(F)(F)F)CCc1ccccn1
• InChI: InChI=1S/C21H25F3N4O/c1-27(14-11-16-7-4-5-12-25-16)17-8-6-13-28(15-17)20(29)26-19-10-3-2-9-18(19)21(22,23)24/h2-5,7,9-10,12,17H,6,8,11,13-15H2,1H3,(H,26,29)
• InChIKey: IURMVSXIHAUGCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{methyl[2-(pyridin-2-yl)ethyl]amino}-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 3-{methyl[2-(pyridin-2-yl)ethyl]amino}-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• 别名: 3-{methyl[2-(2-pyridinyl)ethyl]amino}-N-[2-(trifluoromethyl)phenyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.147142
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6114891
• LogD (pH = 7.4): 2.3654048
• Log P: 3.5121057
• 摩尔折射率: 107.228 cm^3
• 极化性: 39.65714 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.94
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5