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

• ChemBase编号: 599524
• 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)NCCc1ccncc1
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)NCCc1ccncc1
• InChI: InChI=1S/C19H23N3O/c23-19(22-13-9-15-7-11-20-12-8-15)17-5-3-16(4-6-17)18-2-1-10-21-14-18/h3-8,11-12,18,21H,1-2,9-10,13-14H2,(H,22,23)
• InChIKey: ZCYKODHVUAQKSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.133818
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3086379
• LogD (pH = 7.4): -0.4827779
• Log P: 2.0260427
• 摩尔折射率: 92.5878 cm^3
• 极化性: 35.470974 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