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

• ChemBase编号: 849610
• 分子式: C19H26N8
• 平均质量: 366.46334
• 单一同位素质量: 366.22804287
• SMILES: n1(c(nc(n1)CCc1ccccc1)CCn1nnnc1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1CCn1cnnn1)CCc1ccccc1
• InChI: InChI=1S/C19H26N8/c1-25-12-9-17(10-13-25)27-19(11-14-26-15-20-23-24-26)21-18(22-27)8-7-16-5-3-2-4-6-16/h2-6,15,17H,7-14H2,1H3
• InChIKey: KMQAENXQWSKWIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1755959
• LogD (pH = 7.4): 0.5841577
• Log P: 1.8423742
• 摩尔折射率: 129.6495 cm^3
• 极化性: 39.331135 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: 1.93
• LOG S: -2.51
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 7