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

• ChemBase编号: 544162
• 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)NCc3cnccc3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)Cc1cccnc1)NCc1cccnc1
• InChI: InChI=1S/C24H31N5O2/c30-23(15-19-3-1-9-25-16-19)29-13-7-22(8-14-29)28-11-5-21(6-12-28)24(31)27-18-20-4-2-10-26-17-20/h1-4,9-10,16-17,21-22H,5-8,11-15,18H2,(H,27,31)
• InChIKey: NDFSJDNZBBAIIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.485263
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.405878
• LogD (pH = 7.4): -1.7976508
• Log P: 0.05718211
• 摩尔折射率: 119.8319 cm^3
• 极化性: 46.387615 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.15
• LOG S: -2.86
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6