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

• ChemBase编号: 499438
• 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)NCc4cnccc4)CCC3)CC2)(CC1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1(C)CC1)NCc1cccnc1
• InChI: InChI=1S/C22H32N4O2/c1-22(8-9-22)21(28)25-12-6-19(7-13-25)26-11-3-5-18(16-26)20(27)24-15-17-4-2-10-23-14-17/h2,4,10,14,18-19H,3,5-9,11-13,15-16H2,1H3,(H,24,27)
• InChIKey: HIUIYQZBQUVZOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-[(1-methylcyclopropyl)carbonyl]-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): -2.518015
• LogD (pH = 7.4): -1.1684446
• Log P: 0.9322327
• 摩尔折射率: 109.0131 cm^3
• 极化性: 42.49094 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