N-(3,4-dimethoxyphenyl)-4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 472125
• 分子式: C19H27N5O4
• 平均质量: 389.44878
• 单一同位素质量: 389.20630437
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)Nc2cc(c(cc2)OC)OC)CC1)C)CC
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)N1CCC(CC1)c1nn(c(=O)n1CC)C
• InChI: InChI=1S/C19H27N5O4/c1-5-24-17(21-22(2)19(24)26)13-8-10-23(11-9-13)18(25)20-14-6-7-15(27-3)16(12-14)28-4/h6-7,12-13H,5,8-11H2,1-4H3,(H,20,25)
• InChIKey: RNCOJBHCYBJPOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethoxyphenyl)-4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(3,4-dimethoxyphenyl)-4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• 别名: N-(3,4-dimethoxyphenyl)-4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.580435
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5501783
• LogD (pH = 7.4): 1.550178
• Log P: 1.5501783
• 摩尔折射率: 105.7633 cm^3
• 极化性: 39.63467 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.14
• LOG S: -3.23
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 5