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

• ChemBase编号: 350291
• 分子式: C24H31N5O2
• 平均质量: 421.53524
• 单一同位素质量: 421.24777526
• SMILES: N1(C(=O)Cc2ccncc2)CCC(N2CCC(C(=O)NCc3cnccc3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)Cc1ccncc1)NCc1cccnc1
• InChI: InChI=1S/C24H31N5O2/c30-23(16-19-3-10-25-11-4-19)29-14-7-22(8-15-29)28-12-5-21(6-13-28)24(31)27-18-20-2-1-9-26-17-20/h1-4,9-11,17,21-22H,5-8,12-16,18H2,(H,27,31)
• InChIKey: QIHBQBOUVRDACQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-3-ylmethyl)-1-{1-[2-(pyridin-4-yl)acetyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-(pyridin-3-ylmethyl)-1-{1-[2-(pyridin-4-yl)acetyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: 1'-(4-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): -3.4381678
• LogD (pH = 7.4): -1.7981881
• Log P: 0.05718211
• 摩尔折射率: 119.8319 cm^3
• 极化性: 46.387405 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