3-[ethyl(pyridin-4-ylmethyl)amino]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 605218
• 分子式: C21H25F3N4O
• 平均质量: 406.4446096
• 单一同位素质量: 406.1980461
• SMILES: C(=O)(N1CC(N(Cc2ccncc2)CC)CCC1)Nc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)Nc1cccc(c1)C(F)(F)F)Cc1ccncc1
• InChI: InChI=1S/C21H25F3N4O/c1-2-27(14-16-8-10-25-11-9-16)19-7-4-12-28(15-19)20(29)26-18-6-3-5-17(13-18)21(22,23)24/h3,5-6,8-11,13,19H,2,4,7,12,14-15H2,1H3,(H,26,29)
• InChIKey: JJIFHOXPBIOBGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[ethyl(pyridin-4-ylmethyl)amino]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 3-[ethyl(pyridin-4-ylmethyl)amino]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• 别名: 3-[ethyl(4-pyridinylmethyl)amino]-N-[3-(trifluoromethyl)phenyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.162105
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6642289
• LogD (pH = 7.4): 2.414201
• Log P: 3.5504289
• 摩尔折射率: 107.7994 cm^3
• 极化性: 39.725613 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: 4.04
• LOG S: -4.93
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4