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

• ChemBase编号: 437574
• 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)NCc3cnccc3)CCC2)CC1)c1cnccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1cccnc1)NCc1cccnc1
• InChI: InChI=1S/C23H29N5O2/c29-22(26-15-18-4-1-9-24-14-18)20-6-3-11-28(17-20)21-7-12-27(13-8-21)23(30)19-5-2-10-25-16-19/h1-2,4-5,9-10,14,16,20-21H,3,6-8,11-13,15,17H2,(H,26,29)
• InChIKey: XBZFHGSXKGBIGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.251738
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.208828
• LogD (pH = 7.4): -1.8177183
• Log P: 0.2329242
• 摩尔折射率: 115.6265 cm^3
• 极化性: 44.33447 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