1-methyl-4-phenyl-4-(4H-1,2,4-triazol-4-ylmethyl)piperidine

• ChemBase编号: 741633
• 分子式: C15H20N4
• 平均质量: 256.3461
• 单一同位素质量: 256.16879666
• SMILES: n1(cnnc1)CC1(CCN(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)(Cn1cnnc1)c1ccccc1
• InChI: InChI=1S/C15H20N4/c1-18-9-7-15(8-10-18,11-19-12-16-17-13-19)14-5-3-2-4-6-14/h2-6,12-13H,7-11H2,1H3
• InChIKey: KJAUPAWERIUGJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-phenyl-4-(4H-1,2,4-triazol-4-ylmethyl)piperidine
• IUPAC传统名: 1-methyl-4-phenyl-4-(1,2,4-triazol-4-ylmethyl)piperidine
• 别名: 1-methyl-4-phenyl-4-(4H-1,2,4-triazol-4-ylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0650647
• LogD (pH = 7.4): -0.45477897
• Log P: 1.1172119
• 摩尔折射率: 78.8879 cm^3
• 极化性: 29.391098 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.0
• LOG S: -0.92
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3