1-{2-[1-cyclohexyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}piperidin-2-one

• ChemBase编号: 515542
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1n(c(nc1c1ccncc1)CCN1C(=O)CCCC1)C1CCCCC1
• Canonical SMILES: O=C1CCCCN1CCc1nc(nn1C1CCCCC1)c1ccncc1
• InChI: InChI=1S/C20H27N5O/c26-19-8-4-5-14-24(19)15-11-18-22-20(16-9-12-21-13-10-16)23-25(18)17-6-2-1-3-7-17/h9-10,12-13,17H,1-8,11,14-15H2
• InChIKey: QGQJMOHFTXBLAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-cyclohexyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}piperidin-2-one
• IUPAC传统名: 1-{2-[2-cyclohexyl-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]ethyl}piperidin-2-one
• 别名: 1-[2-(1-cyclohexyl-3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]piperidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6935897
• LogD (pH = 7.4): 2.694729
• Log P: 2.6947436
• 摩尔折射率: 122.7405 cm^3
• 极化性: 39.241604 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 2.89
• LOG S: -4.25
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5