1-{1-[(methylcarbamoyl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 784760
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(CC(=O)NC)CC1
• Canonical SMILES: CNC(=O)CN1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C20H31N5O2/c1-21-19(26)15-24-10-6-18(7-11-24)25-9-3-5-17(14-25)20(27)23-13-16-4-2-8-22-12-16/h2,4,8,12,17-18H,3,5-7,9-11,13-15H2,1H3,(H,21,26)(H,23,27)
• InChIKey: ZKJYNDMDKJBTLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(methylcarbamoyl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{1-[(methylcarbamoyl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-[2-(methylamino)-2-oxoethyl]-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.361948
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.7509937
• LogD (pH = 7.4): -3.422841
• Log P: -0.7357554
• 摩尔折射率: 105.6452 cm^3
• 极化性: 41.064682 Å^3
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.13
• LOG S: -1.82
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 6