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

• ChemBase编号: 791722
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(C(=O)CCC(C)C)CC1
• Canonical SMILES: CC(CCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C23H36N4O2/c1-18(2)7-8-22(28)26-13-9-21(10-14-26)27-12-4-6-20(17-27)23(29)25-16-19-5-3-11-24-15-19/h3,5,11,15,18,20-21H,4,6-10,12-14,16-17H2,1-2H3,(H,25,29)
• InChIKey: VKMGTSZKJSHMFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.303408
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9771329
• LogD (pH = 7.4): -0.6275631
• Log P: 1.4731145
• 摩尔折射率: 115.4904 cm^3
• 极化性: 45.05982 Å^3
• 极化表面积: 65.54 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: 1.83
• LOG S: -2.38
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7