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

• ChemBase编号: 728363
• 分子式: C16H25N3O4
• 平均质量: 323.3874
• 单一同位素质量: 323.1845063
• SMILES: c1(CC(=O)N2CC(C(=O)O)(CCC2)CCOC)c([nH]nc1C)C
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)Cc1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C16H25N3O4/c1-11-13(12(2)18-17-11)9-14(20)19-7-4-5-16(10-19,15(21)22)6-8-23-3/h4-10H2,1-3H3,(H,17,18)(H,21,22)
• InChIKey: YMWVXKCAKGUGKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2992444
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.99342763
• LogD (pH = 7.4): -2.7053757
• Log P: 0.0051659266
• 摩尔折射率: 86.4196 cm^3
• 极化性: 32.674328 Å^3
• 极化表面积: 95.52 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: 2
• Log P: 0.66
• LOG S: -2.12
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 6