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

• ChemBase编号: 507666
• 分子式: C24H31N5O2
• 平均质量: 421.53524
• 单一同位素质量: 421.24777526
• SMILES: N1(C(=O)Cc2cnccc2)CCC(N2CCC(C(=O)NCc3ncccc3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)Cc1cccnc1)NCc1ccccn1
• InChI: InChI=1S/C24H31N5O2/c30-23(16-19-4-3-10-25-17-19)29-14-8-22(9-15-29)28-12-6-20(7-13-28)24(31)27-18-21-5-1-2-11-26-21/h1-5,10-11,17,20,22H,6-9,12-16,18H2,(H,27,31)
• InChIKey: HYVKQJNEEOWDEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): -1.7153965
• Log P: 0.138654
• 摩尔折射率: 119.3097 cm^3
• 极化性: 46.388462 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.433882
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2698493

Provided by Chembridge

• Log P: 0.15
• LOG S: -3.15
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1