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

• ChemBase编号: 502523
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: n1(c(nc(n1)CC1CCN(CC1)C)CCN1C(=O)CCC1)C1CCCCC1
• Canonical SMILES: CN1CCC(CC1)Cc1nc(n(n1)C1CCCCC1)CCN1CCCC1=O
• InChI: InChI=1S/C21H35N5O/c1-24-13-9-17(10-14-24)16-19-22-20(11-15-25-12-5-8-21(25)27)26(23-19)18-6-3-2-4-7-18/h17-18H,2-16H2,1H3
• InChIKey: GUTQYFXSBAQGHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9338158
• LogD (pH = 7.4): 0.7532822
• Log P: 2.2806258
• 摩尔折射率: 119.8111 cm^3
• 极化性: 41.632137 Å^3
• 极化表面积: 54.26 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: 2.26
• LOG S: -3.85
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6