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

• ChemBase编号: 639913
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C(=O)(c1cnccc1)NCCNC(=O)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C20H24N4O2/c25-19(23-11-12-24-20(26)18-4-2-10-22-14-18)16-7-5-15(6-8-16)17-3-1-9-21-13-17/h2,4-8,10,14,17,21H,1,3,9,11-13H2,(H,23,25)(H,24,26)
• InChIKey: TYICGHYDNGGMOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-3-yl)-N-[2-(pyridin-3-ylformamido)ethyl]benzamide
• IUPAC传统名: 4-(piperidin-3-yl)-N-[2-(pyridin-3-ylformamido)ethyl]benzamide
• 别名: N-{2-[(4-piperidin-3-ylbenzoyl)amino]ethyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.808227
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.334539
• LogD (pH = 7.4): -1.6181662
• Log P: 0.88894564
• 摩尔折射率: 101.2843 cm^3
• 极化性: 38.29948 Å^3
• 极化表面积: 83.12 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: 4
• 质子供体: 3
• Log P: 1.28
• LOG S: -2.86
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 6