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

• ChemBase编号: 457570
• 分子式: C17H21ClN8
• 平均质量: 372.85524
• 单一同位素质量: 372.15777039
• SMILES: c1(n(nc(n1)Cc1cc(Cl)ccc1)C1CCN(CC1)C)Cn1nnnc1
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1Cn1cnnn1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C17H21ClN8/c1-24-7-5-15(6-8-24)26-17(11-25-12-19-22-23-25)20-16(21-26)10-13-3-2-4-14(18)9-13/h2-4,9,12,15H,5-8,10-11H2,1H3
• InChIKey: FVVCKYKJHGIIHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(3-chlorophenyl)methyl]-5-(1H-1,2,3,4-tetrazol-1-ylmethyl)-1H-1,2,4-triazol-1-yl}-1-methylpiperidine
• IUPAC传统名: 4-{3-[(3-chlorophenyl)methyl]-5-(1,2,3,4-tetrazol-1-ylmethyl)-1,2,4-triazol-1-yl}-1-methylpiperidine
• 别名: 4-[3-(3-chlorobenzyl)-5-(1H-tetrazol-1-ylmethyl)-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): -1.2068143
• LogD (pH = 7.4): 0.5563341
• Log P: 1.7955428
• 摩尔折射率: 125.1539 cm^3
• 极化性: 37.70256 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: 1.94
• LOG S: -2.57
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5