4-(piperidin-3-yl)-N-[2-(pyridin-3-yl)ethyl]benzamide

• ChemBase编号: 434733
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: C(=O)(c1ccc(cc1)C1CNCCC1)NCCc1cnccc1
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)NCCc1cccnc1
• InChI: InChI=1S/C19H23N3O/c23-19(22-12-9-15-3-1-10-20-13-15)17-7-5-16(6-8-17)18-4-2-11-21-14-18/h1,3,5-8,10,13,18,21H,2,4,9,11-12,14H2,(H,22,23)
• InChIKey: RJZXVWVEVUTRCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-3-yl)-N-[2-(pyridin-3-yl)ethyl]benzamide
• IUPAC传统名: 4-(piperidin-3-yl)-N-[2-(pyridin-3-yl)ethyl]benzamide
• 别名: 4-piperidin-3-yl-N-(2-pyridin-3-ylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.133805
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2832342
• LogD (pH = 7.4): -0.48234716
• Log P: 2.0260427
• 摩尔折射率: 92.5878 cm^3
• 极化性: 35.471134 Å^3
• 极化表面积: 54.02 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: 3
• 质子供体: 2
• Log P: 1.71
• LOG S: -1.62
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 5