1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase编号: 596826
• 分子式: C15H22ClN3O4
• 平均质量: 343.80588
• 单一同位素质量: 343.12988388
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1CC(C(=O)O)(CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)c1nn(c(c1Cl)C)C)C(=O)O
• InChI: InChI=1S/C15H22ClN3O4/c1-10-11(16)12(17-18(10)2)13(20)19-7-4-5-15(9-19,14(21)22)6-8-23-3/h4-9H2,1-3H3,(H,21,22)
• InChIKey: XSOBQXMWIOTIPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• 别名: 1-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9865317
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19785352
• LogD (pH = 7.4): -1.8421636
• Log P: 1.3246036
• 摩尔折射率: 97.4255 cm^3
• 极化性: 32.632328 Å^3
• 极化表面积: 84.66 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: 0.31
• LOG S: -3.28
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5