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

• ChemBase编号: 585141
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n1c(n[nH]c1CNC(=O)c1ccc(cc1)C1CNCCC1)c1ccncc1
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)NCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C20H22N6O/c27-20(16-5-3-14(4-6-16)17-2-1-9-22-12-17)23-13-18-24-19(26-25-18)15-7-10-21-11-8-15/h3-8,10-11,17,22H,1-2,9,12-13H2,(H,23,27)(H,24,25,26)
• InChIKey: UMTTZSCVGLVFOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7608705
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4733235
• LogD (pH = 7.4): -0.3807332
• Log P: 0.10800747
• 摩尔折射率: 115.4324 cm^3
• 极化性: 39.824097 Å^3
• 极化表面积: 95.59 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: 5
• 质子供体: 3
• Log P: 1.57
• LOG S: -3.18
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 5