1-{[3-cyclopentyl-1-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl}piperidin-3-ol

• ChemBase编号: 378030
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(nc(nn1c1ccc(cc1)OC)C1CCCC1)CN1CC(O)CCC1
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1CN1CCCC(C1)O)C1CCCC1
• InChI: InChI=1S/C20H28N4O2/c1-26-18-10-8-16(9-11-18)24-19(14-23-12-4-7-17(25)13-23)21-20(22-24)15-5-2-3-6-15/h8-11,15,17,25H,2-7,12-14H2,1H3
• InChIKey: YNDFAUQCPPYDOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-cyclopentyl-1-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl}piperidin-3-ol
• IUPAC传统名: 1-{[5-cyclopentyl-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl}piperidin-3-ol
• 别名: 1-{[3-cyclopentyl-1-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.885681
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0277183
• LogD (pH = 7.4): 2.9905849
• Log P: 3.0385292
• 摩尔折射率: 102.6558 cm^3
• 极化性: 39.89943 Å^3
• 极化表面积: 63.41 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: 5
• 质子供体: 1
• Log P: 3.21
• LOG S: -3.53
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5