6-oxo-1-(pyridin-2-ylmethyl)-N-{[2-(trifluoromethoxy)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 369947
• 分子式: C20H20F3N3O3
• 平均质量: 407.3863096
• 单一同位素质量: 407.14567618
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(OC(F)(F)F)cccc2)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccn1)NCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C20H20F3N3O3/c21-20(22,23)29-17-7-2-1-5-14(17)11-25-19(28)15-8-9-18(27)26(12-15)13-16-6-3-4-10-24-16/h1-7,10,15H,8-9,11-13H2,(H,25,28)
• InChIKey: POWNVFSMJTUZHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-1-(pyridin-2-ylmethyl)-N-{[2-(trifluoromethoxy)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 6-oxo-1-(pyridin-2-ylmethyl)-N-{[2-(trifluoromethoxy)phenyl]methyl}piperidine-3-carboxamide
• 别名: 6-oxo-1-(2-pyridinylmethyl)-N-[2-(trifluoromethoxy)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.667001
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6101918
• LogD (pH = 7.4): 2.6276505
• Log P: 2.6278782
• 摩尔折射率: 94.1768 cm^3
• 极化性: 37.278778 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -4.12
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6