1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase编号: 376500
• 分子式: C17H27N3O4
• 平均质量: 337.41398
• 单一同位素质量: 337.20015636
• SMILES: C1(C(=O)O)(CN(C(=O)CCc2c([nH]nc2C)C)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)CCc1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C17H27N3O4/c1-12-14(13(2)19-18-12)5-6-15(21)20-9-4-7-17(11-20,16(22)23)8-10-24-3/h4-11H2,1-3H3,(H,18,19)(H,22,23)
• InChIKey: UIDVJRCHJUPGAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.045749
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8081877
• LogD (pH = 7.4): -2.4280238
• Log P: 0.33566034
• 摩尔折射率: 91.0206 cm^3
• 极化性: 34.505333 Å^3
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.67
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 7