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

• ChemBase编号: 791707
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3ncccc3)CCC2)CC1)c1cnccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1cccnc1)NCc1ccccn1
• InChI: InChI=1S/C23H29N5O2/c29-22(26-16-20-7-1-2-11-25-20)19-6-4-12-28(17-19)21-8-13-27(14-9-21)23(30)18-5-3-10-24-15-18/h1-3,5,7,10-11,15,19,21H,4,6,8-9,12-14,16-17H2,(H,26,29)
• InChIKey: ICXGPQBKMCFDLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.133277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0693343
• LogD (pH = 7.4): -1.7135656
• Log P: 0.31439608
• 摩尔折射率: 115.1043 cm^3
• 极化性: 44.33531 Å^3
• 极化表面积: 78.43 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: 5
• 质子供体: 1
• Log P: -0.57
• LOG S: -1.69
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5