4-cyclohexyl-3-(1-methylpiperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 683833
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: n1(c(n[nH]c1=O)C1CN(CCC1)C)C1CCCCC1
• Canonical SMILES: CN1CCCC(C1)c1n[nH]c(=O)n1C1CCCCC1
• InChI: InChI=1S/C14H24N4O/c1-17-9-5-6-11(10-17)13-15-16-14(19)18(13)12-7-3-2-4-8-12/h11-12H,2-10H2,1H3,(H,16,19)
• InChIKey: NGOHOUJYXNPKMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclohexyl-3-(1-methylpiperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-cyclohexyl-5-(1-methylpiperidin-3-yl)-2H-1,2,4-triazol-3-one
• 别名: 4-cyclohexyl-5-(1-methylpiperidin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.50094
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.0811782
• LogD (pH = 7.4): 1.7311928
• Log P: 2.1056216
• 摩尔折射率: 74.6488 cm^3
• 极化性: 28.931849 Å^3
• 极化表面积: 47.94 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: 1
• Log P: 2.38
• LOG S: -3.16
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2