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

• ChemBase编号: 454013
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1c(n[nH]c1CNC(=O)c1ccc(CN2CCCCC2)cc1)c1ccncc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)NCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C21H24N6O/c28-21(18-6-4-16(5-7-18)15-27-12-2-1-3-13-27)23-14-19-24-20(26-25-19)17-8-10-22-11-9-17/h4-11H,1-3,12-15H2,(H,23,28)(H,24,25,26)
• InChIKey: AZXOFQVYQFYQSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7357264
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.81399727
• LogD (pH = 7.4): 0.7325754
• Log P: 1.0307217
• 摩尔折射率: 120.7731 cm^3
• 极化性: 41.741817 Å^3
• 极化表面积: 86.8 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: 5
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.46
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6