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

• ChemBase编号: 444871
• 分子式: C21H31F3N4O
• 平均质量: 412.4922496
• 单一同位素质量: 412.24499629
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(CC1)CCCC(F)(F)F
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CCCC(F)(F)F)NCc1ccccn1
• InChI: InChI=1S/C21H31F3N4O/c22-21(23,24)9-4-11-27-13-7-19(8-14-27)28-12-3-5-17(16-28)20(29)26-15-18-6-1-2-10-25-18/h1-2,6,10,17,19H,3-5,7-9,11-16H2,(H,26,29)
• InChIKey: JBRXXALIHVHERH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.363275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9532797
• LogD (pH = 7.4): -0.8068723
• Log P: 1.9650602
• 摩尔折射率: 106.9764 cm^3
• 极化性: 40.87461 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.38
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7