1-(2-chlorobenzoyl)-4-(1-methyl-1H-1,2,4-triazol-5-yl)piperidine

• ChemBase编号: 573748
• 分子式: C15H17ClN4O
• 平均质量: 304.77468
• 单一同位素质量: 304.10908886
• SMILES: C(=O)(c1c(Cl)cccc1)N1CCC(c2ncnn2C)CC1
• Canonical SMILES: Clc1ccccc1C(=O)N1CCC(CC1)c1ncnn1C
• InChI: InChI=1S/C15H17ClN4O/c1-19-14(17-10-18-19)11-6-8-20(9-7-11)15(21)12-4-2-3-5-13(12)16/h2-5,10-11H,6-9H2,1H3
• InChIKey: HPSDNSHKPNPNQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0092986
• LogD (pH = 7.4): 2.0093892
• Log P: 2.0093904
• 摩尔折射率: 94.049 cm^3
• 极化性: 30.836582 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: 1.2
• LOG S: -2.45
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2