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

• ChemBase编号: 620610
• 分子式: C23H32N6O
• 平均质量: 408.53978
• 单一同位素质量: 408.26375967
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(Cc2c(nccc2)N)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1N)NCc1ccccn1
• InChI: InChI=1S/C23H32N6O/c24-22-18(5-3-11-26-22)16-28-13-8-21(9-14-28)29-12-4-6-19(17-29)23(30)27-15-20-7-1-2-10-25-20/h1-3,5,7,10-11,19,21H,4,6,8-9,12-17H2,(H2,24,26)(H,27,30)
• InChIKey: NPBHMGSHCVXJMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.359233
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.8213918
• LogD (pH = 7.4): -1.9578533
• Log P: 0.723332
• 摩尔折射率: 119.7891 cm^3
• 极化性: 46.005844 Å^3
• 极化表面积: 87.38 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: 0.31
• LOG S: -2.45
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6