1-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase编号: 862606
• 分子式: C16H25N3O4
• 平均质量: 323.3874
• 单一同位素质量: 323.1845063
• SMILES: c1(n(nc(c1)CC)C)C(=O)N1CC(C(=O)O)(CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)c1cc(nn1C)CC)C(=O)O
• InChI: InChI=1S/C16H25N3O4/c1-4-12-10-13(18(2)17-12)14(20)19-8-5-6-16(11-19,15(21)22)7-9-23-3/h10H,4-9,11H2,1-3H3,(H,21,22)
• InChIKey: MWQDASZWCUERHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(5-ethyl-2-methylpyrazole-3-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• 别名: 1-[(3-ethyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9611301
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6651503
• LogD (pH = 7.4): -2.2968693
• Log P: 0.8870544
• 摩尔折射率: 96.9389 cm^3
• 极化性: 32.475014 Å^3
• 极化表面积: 84.66 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: 1
• Log P: -0.62
• LOG S: -2.34
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6