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

• ChemBase编号: 525826
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: C1(C(=O)N2CCC(N3CC(C(=O)NCc4ncccc4)CCC3)CC2)(CC1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1(C)CC1)NCc1ccccn1
• InChI: InChI=1S/C22H32N4O2/c1-22(9-10-22)21(28)25-13-7-19(8-14-25)26-12-4-5-17(16-26)20(27)24-15-18-6-2-3-11-23-18/h2-3,6,11,17,19H,4-5,7-10,12-16H2,1H3,(H,24,27)
• InChIKey: QVWYBUCIMKFMIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.184983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3790154
• LogD (pH = 7.4): -1.0642982
• Log P: 1.0137045
• 摩尔折射率: 108.4909 cm^3
• 极化性: 42.49178 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -1.39
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5