1-methyl-4-{[1-(2-phenylethyl)-5-(1H-1,2,3,4-tetrazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methyl}piperidine

• ChemBase编号: 479245
• 分子式: C19H26N8
• 平均质量: 366.46334
• 单一同位素质量: 366.22804287
• SMILES: c1(nc(nn1CCc1ccccc1)CC1CCN(CC1)C)Cn1nnnc1
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)Cn1cnnn1)CCc1ccccc1
• InChI: InChI=1S/C19H26N8/c1-25-10-7-17(8-11-25)13-18-21-19(14-26-15-20-23-24-26)27(22-18)12-9-16-5-3-2-4-6-16/h2-6,15,17H,7-14H2,1H3
• InChIKey: YZJBHQHJSIHECI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[1-(2-phenylethyl)-5-(1H-1,2,3,4-tetrazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methyl}piperidine
• IUPAC传统名: 1-methyl-4-{[1-(2-phenylethyl)-5-(1,2,3,4-tetrazol-1-ylmethyl)-1,2,4-triazol-3-yl]methyl}piperidine
• 别名: 1-methyl-4-{[1-(2-phenylethyl)-5-(1H-tetrazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2098583
• LogD (pH = 7.4): 0.4760113
• Log P: 2.0069084
• 摩尔折射率: 129.8451 cm^3
• 极化性: 39.407597 Å^3
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.04
• LOG S: -2.61
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 7