N-(pyridin-2-ylmethyl)-1-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 698275
• 分子式: C20H27F3N4O2
• 平均质量: 412.4491896
• 单一同位素质量: 412.20861078
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3ncccc3)CCC2)CC1)CC(F)(F)F
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)CC(F)(F)F)NCc1ccccn1
• InChI: InChI=1S/C20H27F3N4O2/c21-20(22,23)12-18(28)26-10-6-17(7-11-26)27-9-3-4-15(14-27)19(29)25-13-16-5-1-2-8-24-16/h1-2,5,8,15,17H,3-4,6-7,9-14H2,(H,25,29)
• InChIKey: UAGMGDRHNYOOAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-2-ylmethyl)-1-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(pyridin-2-ylmethyl)-1-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(pyridin-2-ylmethyl)-1'-(3,3,3-trifluoropropanoyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.885705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6498606
• LogD (pH = 7.4): -1.33528
• Log P: 0.5704988
• 摩尔折射率: 102.1501 cm^3
• 极化性: 38.824448 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -1.92
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5