4-[3-(carbamoylmethyl)-1-(2-hydroxybutyl)-1H-1,2,4-triazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide

• ChemBase编号: 735435
• 分子式: C16H28N6O3
• 平均质量: 352.43192
• 单一同位素质量: 352.22228879
• SMILES: n1(c(nc(n1)CC(=O)N)C1CCN(C(=O)N(C)C)CC1)CC(O)CC
• Canonical SMILES: CCC(Cn1nc(nc1C1CCN(CC1)C(=O)N(C)C)CC(=O)N)O
• InChI: InChI=1S/C16H28N6O3/c1-4-12(23)10-22-15(18-14(19-22)9-13(17)24)11-5-7-21(8-6-11)16(25)20(2)3/h11-12,23H,4-10H2,1-3H3,(H2,17,24)
• InChIKey: OCEDLTQUEIWYRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.69308
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4166145
• LogD (pH = 7.4): -0.41659263
• Log P: -0.41659233
• 摩尔折射率: 105.0696 cm^3
• 极化性: 35.49059 Å^3
• 极化表面积: 117.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.95
• LOG S: -2.27
• 极化表面积: 117.58 Å^2
• 可自由旋转的化学键: 6