1-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-3,3-diphenylpiperidine

• ChemBase编号: 484950
• 分子式: C21H24N4
• 平均质量: 332.44206
• 单一同位素质量: 332.20009679
• SMILES: c1(n(cnn1)C)CN1CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: Cn1cnnc1CN1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H24N4/c1-24-17-22-23-20(24)15-25-14-8-13-21(16-25,18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-7,9-12,17H,8,13-16H2,1H3
• InChIKey: VTMKULRIZBETBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-3,3-diphenylpiperidine
• IUPAC传统名: 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3,3-diphenylpiperidine
• 别名: 1-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-3,3-diphenylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7299543
• LogD (pH = 7.4): 2.4575434
• Log P: 2.9935112
• 摩尔折射率: 113.6915 cm^3
• 极化性: 39.00734 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.62
• LOG S: -3.46
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4