1-(piperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 682895
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCNCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCNCC1)NCc1cccnc1
• InChI: InChI=1S/C17H26N4O/c22-17(20-12-14-3-1-7-19-11-14)15-4-2-10-21(13-15)16-5-8-18-9-6-16/h1,3,7,11,15-16,18H,2,4-6,8-10,12-13H2,(H,20,22)
• InChIKey: JBVPAVBYICKQKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.538159
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.9296703
• LogD (pH = 7.4): -3.6888356
• Log P: -0.013520097
• 摩尔折射率: 87.547 cm^3
• 极化性: 34.3292 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.09
• LOG S: -1.49
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4