3-(2-{1-cyclohexyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl}ethyl)pyridine

• ChemBase编号: 725937
• 分子式: C22H33N5
• 平均质量: 367.53092
• 单一同位素质量: 367.27359608
• SMILES: n1(c(nc(n1)CC1CCN(CC1)C)CCc1cnccc1)C1CCCCC1
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)CCc1cccnc1)C1CCCCC1
• InChI: InChI=1S/C22H33N5/c1-26-14-11-18(12-15-26)16-21-24-22(10-9-19-6-5-13-23-17-19)27(25-21)20-7-3-2-4-8-20/h5-6,13,17-18,20H,2-4,7-12,14-16H2,1H3
• InChIKey: XIFGAIWLEVSPBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2092678
• LogD (pH = 7.4): 2.1567209
• Log P: 3.6979442
• 摩尔折射率: 121.6822 cm^3
• 极化性: 42.330097 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.27
• LOG S: -2.36
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6