4-[1-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide

• ChemBase编号: 613808
• 分子式: C16H20ClN5O
• 平均质量: 333.8159
• 单一同位素质量: 333.13563797
• SMILES: n1(c(ncn1)C1CCN(C(=O)N(C)C)CC1)c1ccc(cc1)Cl
• Canonical SMILES: CN(C(=O)N1CCC(CC1)c1ncnn1c1ccc(cc1)Cl)C
• InChI: InChI=1S/C16H20ClN5O/c1-20(2)16(23)21-9-7-12(8-10-21)15-18-11-19-22(15)14-5-3-13(17)4-6-14/h3-6,11-12H,7-10H2,1-2H3
• InChIKey: QFKRVCABWNUFIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 4-[2-(4-chlorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide
• 别名: 4-[1-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9269463
• LogD (pH = 7.4): 1.9269804
• Log P: 1.9269809
• 摩尔折射率: 91.3069 cm^3
• 极化性: 34.738426 Å^3
• 极化表面积: 54.26 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: 2.64
• LOG S: -3.89
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2