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

• ChemBase编号: 615997
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: N1(C(=O)CC(CC)C)CCC(N2CCC(C(=O)NCc3cnccc3)CC2)CC1
• Canonical SMILES: CCC(CC(=O)N1CCC(CC1)N1CCC(CC1)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C23H36N4O2/c1-3-18(2)15-22(28)27-13-8-21(9-14-27)26-11-6-20(7-12-26)23(29)25-17-19-5-4-10-24-16-19/h4-5,10,16,18,20-21H,3,6-9,11-15,17H2,1-2H3,(H,25,29)
• InChIKey: UBNUGEDFIMZBSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.485263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0648196
• LogD (pH = 7.4): -0.53647923
• Log P: 1.317207
• 摩尔折射率: 115.6444 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: 0.07
• LOG S: -3.32
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6