1-cyclopentyl-5-(1-methyl-1H-1,2,4-triazol-5-yl)piperidin-2-one

• ChemBase编号: 696689
• 分子式: C13H20N4O
• 平均质量: 248.3241
• 单一同位素质量: 248.16371128
• SMILES: N1(CC(c2ncnn2C)CCC1=O)C1CCCC1
• Canonical SMILES: O=C1CCC(CN1C1CCCC1)c1ncnn1C
• InChI: InChI=1S/C13H20N4O/c1-16-13(14-9-15-16)10-6-7-12(18)17(8-10)11-4-2-3-5-11/h9-11H,2-8H2,1H3
• InChIKey: KFHQLFQDSSIEFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-5-(1-methyl-1H-1,2,4-triazol-5-yl)piperidin-2-one
• IUPAC传统名: 1-cyclopentyl-5-(2-methyl-1,2,4-triazol-3-yl)piperidin-2-one
• 别名: 1-cyclopentyl-5-(1-methyl-1H-1,2,4-triazol-5-yl)piperidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8828995
• LogD (pH = 7.4): 0.8829849
• Log P: 0.88298595
• 摩尔折射率: 80.1872 cm^3
• 极化性: 26.199213 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.5
• LOG S: -1.44
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2