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

• ChemBase编号: 768230
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: C(=O)(c1cc(C2CNCCC2)ccc1)NCCc1cnccc1
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)NCCc1cccnc1
• InChI: InChI=1S/C19H23N3O/c23-19(22-11-8-15-4-2-9-20-13-15)17-6-1-5-16(12-17)18-7-3-10-21-14-18/h1-2,4-6,9,12-13,18,21H,3,7-8,10-11,14H2,(H,22,23)
• InChIKey: MUIIMIVAAPMTQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.009891
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.281003
• LogD (pH = 7.4): -0.449278
• 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