N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1-(propan-2-yl)piperidine-3-carboxamide

• ChemBase编号: 564009
• 分子式: C13H23N5O2
• 平均质量: 281.35402
• 单一同位素质量: 281.185175
• SMILES: [nH]1c(=O)[nH]nc1CCNC(=O)C1CN(C(C)C)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(C)C)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C13H23N5O2/c1-9(2)18-7-3-4-10(8-18)12(19)14-6-5-11-15-13(20)17-16-11/h9-10H,3-8H2,1-2H3,(H,14,19)(H2,15,16,17,20)
• InChIKey: HGTLTWHUMOXJMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1-(propan-2-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-isopropyl-N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-isopropyl-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.527043
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.4108965
• LogD (pH = 7.4): -2.1954532
• Log P: -1.1781832
• 摩尔折射率: 75.4082 cm^3
• 极化性: 29.067507 Å^3
• 极化表面积: 85.83 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: 4
• 质子供体: 3
• Log P: -0.98
• LOG S: -1.73
• 极化表面积: 93.88 Å^2
• 可自由旋转的化学键: 5