4-[3-(4-chlorophenyl)-5-[2-(1H-1,2,3,4-tetrazol-1-yl)ethyl]-1H-1,2,4-triazol-1-yl]-1-methylpiperidine

• ChemBase编号: 846395
• 分子式: C17H21ClN8
• 平均质量: 372.85524
• 单一同位素质量: 372.15777039
• SMILES: n1n(c(nc1c1ccc(cc1)Cl)CCn1nnnc1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1CCn1cnnn1)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H21ClN8/c1-24-9-6-15(7-10-24)26-16(8-11-25-12-19-22-23-25)20-17(21-26)13-2-4-14(18)5-3-13/h2-5,12,15H,6-11H2,1H3
• InChIKey: LCNJBPRBZNQBOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1504726
• LogD (pH = 7.4): 0.5566989
• Log P: 2.0235453
• 摩尔折射率: 135.9181 cm^3
• 极化性: 38.36939 Å^3
• 极化表面积: 77.55 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: 6
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.21
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5