4-{5-[2-(1H-imidazol-2-yl)phenyl]-3-methyl-1H-1,2,4-triazol-1-yl}-1-methylpiperidine

• ChemBase编号: 465343
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c1(n(nc(n1)C)C1CCN(CC1)C)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1c1ccccc1c1ncc[nH]1)C
• InChI: InChI=1S/C18H22N6/c1-13-21-18(24(22-13)14-7-11-23(2)12-8-14)16-6-4-3-5-15(16)17-19-9-10-20-17/h3-6,9-10,14H,7-8,11-12H2,1-2H3,(H,19,20)
• InChIKey: FMDQDMZHJNFFAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.423184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.678906
• LogD (pH = 7.4): 0.5898351
• Log P: 2.1660786
• 摩尔折射率: 127.369 cm^3
• 极化性: 37.151222 Å^3
• 极化表面积: 62.63 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: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -1.86
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 3