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

• ChemBase编号: 443626
• 分子式: C19H35N5O2
• 平均质量: 365.5135
• 单一同位素质量: 365.27907539
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)NC(CC(C)(C)C)(C)C)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)NC(CC(C)(C)C)(C)C
• InChI: InChI=1S/C19H35N5O2/c1-8-24-15(21-22(7)17(24)26)14-10-9-11-23(12-14)16(25)20-19(5,6)13-18(2,3)4/h14H,8-13H2,1-7H3,(H,20,25)
• InChIKey: MRHVFFKWICXPDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.396418
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6119761
• LogD (pH = 7.4): 2.6119766
• Log P: 2.6119769
• 摩尔折射率: 103.0788 cm^3
• 极化性: 39.697613 Å^3
• 极化表面积: 68.25 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: 3
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.25
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 5