N-(5-methyl-4H-1,2,4-triazol-3-yl)-3-(morpholine-4-carbonyl)piperidine-1-carboxamide

• ChemBase编号: 523136
• 分子式: C14H22N6O3
• 平均质量: 322.36288
• 单一同位素质量: 322.17533859
• SMILES: c1([nH]c(nn1)C)NC(=O)N1CC(C(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)N1CCOCC1)Nc1nnc([nH]1)C
• InChI: InChI=1S/C14H22N6O3/c1-10-15-13(18-17-10)16-14(22)20-4-2-3-11(9-20)12(21)19-5-7-23-8-6-19/h11H,2-9H2,1H3,(H2,15,16,17,18,22)
• InChIKey: BVQREFGRIVTHJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methyl-4H-1,2,4-triazol-3-yl)-3-(morpholine-4-carbonyl)piperidine-1-carboxamide
• IUPAC传统名: N-(5-methyl-4H-1,2,4-triazol-3-yl)-3-(morpholine-4-carbonyl)piperidine-1-carboxamide
• 别名: N-(5-methyl-4H-1,2,4-triazol-3-yl)-3-(morpholin-4-ylcarbonyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 8.78752
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2965335
• LogD (pH = 7.4): -1.3115246
• Log P: -1.295917
• 摩尔折射率: 85.3941 cm^3
• 极化性: 31.20676 Å^3
• 极化表面积: 103.45 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: 5
• 质子供体: 2
• Log P: -0.28
• LOG S: -2.62
• 极化表面积: 103.45 Å^2
• 可自由旋转的化学键: 2