4-(piperidin-3-yl)-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}benzamide

• ChemBase编号: 515222
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1c(n[nH]c1CCNC(=O)c1ccc(cc1)C1CNCCC1)c1cnccc1
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C21H24N6O/c28-21(16-7-5-15(6-8-16)17-3-1-10-22-13-17)24-12-9-19-25-20(27-26-19)18-4-2-11-23-14-18/h2,4-8,11,14,17,22H,1,3,9-10,12-13H2,(H,24,28)(H,25,26,27)
• InChIKey: CJFLZUYTTMTAEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-3-yl)-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}benzamide
• IUPAC传统名: 4-(piperidin-3-yl)-N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}benzamide
• 别名: 4-piperidin-3-yl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]benzamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 3
• Log P: 1.92
• LOG S: -3.58
• 极化表面积: 95.59 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 7.981107
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3145529
• LogD (pH = 7.4): -0.27417776
• Log P: 0.3493663
• 摩尔折射率: 120.1318 cm^3
• 极化性: 41.669113 Å^3
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 6