1-{1-[(methylcarbamoyl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 565505
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(CC(=O)NC)CC1
• Canonical SMILES: CNC(=O)CN1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C20H31N5O2/c1-21-19(26)15-24-11-7-18(8-12-24)25-10-4-5-16(14-25)20(27)23-13-17-6-2-3-9-22-17/h2-3,6,9,16,18H,4-5,7-8,10-15H2,1H3,(H,21,26)(H,23,27)
• InChIKey: YSBPSLAZOIMGKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.381785
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.6162066
• LogD (pH = 7.4): -3.3204145
• Log P: -0.6542835
• 摩尔折射率: 105.123 cm^3
• 极化性: 41.06552 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