2-[5-(1-cyclopentanecarbonylpiperidin-4-yl)-3-phenyl-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase编号: 497936
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1c(n(nc1c1ccccc1)CCO)C1CCN(C(=O)C2CCCC2)CC1
• Canonical SMILES: OCCn1nc(nc1C1CCN(CC1)C(=O)C1CCCC1)c1ccccc1
• InChI: InChI=1S/C21H28N4O2/c26-15-14-25-20(22-19(23-25)16-6-2-1-3-7-16)17-10-12-24(13-11-17)21(27)18-8-4-5-9-18/h1-3,6-7,17-18,26H,4-5,8-15H2
• InChIKey: ODVKDRNTPUONRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1-cyclopentanecarbonylpiperidin-4-yl)-3-phenyl-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[5-(1-cyclopentanecarbonylpiperidin-4-yl)-3-phenyl-1,2,4-triazol-1-yl]ethanol
• 别名: 2-{5-[1-(cyclopentylcarbonyl)piperidin-4-yl]-3-phenyl-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.3858595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8374815
• LogD (pH = 7.4): 2.8374915
• Log P: 2.8374918
• 摩尔折射率: 126.8783 cm^3
• 极化性: 40.755447 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.19
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5