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

• ChemBase编号: 555827
• 分子式: C21H31F3N4O
• 平均质量: 412.4922496
• 单一同位素质量: 412.24499629
• SMILES: N1(C2CCN(CC2)CCCC(F)(F)F)CCC(C(=O)NCc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)CCCC(F)(F)F)NCc1cccnc1
• InChI: InChI=1S/C21H31F3N4O/c22-21(23,24)8-2-10-27-11-6-19(7-12-27)28-13-4-18(5-14-28)20(29)26-16-17-3-1-9-25-15-17/h1,3,9,15,18-19H,2,4-8,10-14,16H2,(H,26,29)
• InChIKey: WFLUTGGLYYRWAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.451838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2136843
• LogD (pH = 7.4): -0.8487037
• Log P: 1.7276809
• 摩尔折射率: 107.6526 cm^3
• 极化性: 40.87381 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: 0.47
• LOG S: -3.25
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7