3-(3-methoxypropyl)-1-(3-methyl-1H-pyrazole-5-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 635473
• 分子式: C15H23N3O4
• 平均质量: 309.36082
• 单一同位素质量: 309.16885623
• SMILES: c1(C(=O)N2CC(C(=O)O)(CCC2)CCCOC)[nH]nc(c1)C
• Canonical SMILES: COCCCC1(CCCN(C1)C(=O)c1[nH]nc(c1)C)C(=O)O
• InChI: InChI=1S/C15H23N3O4/c1-11-9-12(17-16-11)13(19)18-7-3-5-15(10-18,14(20)21)6-4-8-22-2/h9H,3-8,10H2,1-2H3,(H,16,17)(H,20,21)
• InChIKey: LIXONZCPPSDQHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.061529
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.95076907
• LogD (pH = 7.4): -2.6214943
• Log P: 0.41893286
• 摩尔折射率: 81.697 cm^3
• 极化性: 30.724459 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: -0.77
• LOG S: -2.11
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 6