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

• ChemBase编号: 435307
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: n1(c(n[nH]c1=O)C1CCN(CC1)C)CC1CCCCC1
• Canonical SMILES: CN1CCC(CC1)c1n[nH]c(=O)n1CC1CCCCC1
• InChI: InChI=1S/C15H26N4O/c1-18-9-7-13(8-10-18)14-16-17-15(20)19(14)11-12-5-3-2-4-6-12/h12-13H,2-11H2,1H3,(H,17,20)
• InChIKey: XZQGUQVMEMYNFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.527121
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.80968326
• LogD (pH = 7.4): 0.8718792
• Log P: 2.12501
• 摩尔折射率: 79.5336 cm^3
• 极化性: 30.771 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.66
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3