1-benzyl-4-phenyl-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 631500
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)Cc1ccccc1)c1ccccc1
• Canonical SMILES: O=c1n(Cc2ccccc2)nc(n1c1ccccc1)CC1CCNCC1
• InChI: InChI=1S/C21H24N4O/c26-21-24(16-18-7-3-1-4-8-18)23-20(15-17-11-13-22-14-12-17)25(21)19-9-5-2-6-10-19/h1-10,17,22H,11-16H2
• InChIKey: ZREQHVCOEWFNOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-4-phenyl-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-benzyl-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
• 别名: 2-benzyl-4-phenyl-5-(piperidin-4-ylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3305415
• LogD (pH = 7.4): 0.78753394
• Log P: 3.5621047
• 摩尔折射率: 102.3559 cm^3
• 极化性: 39.6255 Å^3
• 极化表面积: 47.94 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: 1
• Log P: 3.46
• LOG S: -4.69
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 5