4-[(6-methylpyridin-3-yl)oxy]-1-(5-oxo-2,5-dihydro-1H-pyrazole-3-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 729206
• 分子式: C16H18N4O5
• 平均质量: 346.33792
• 单一同位素质量: 346.1277197
• SMILES: c1(cc(=O)[nH][nH]1)C(=O)N1CCC(C(=O)O)(CC1)Oc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)OC1(CCN(CC1)C(=O)c1[nH][nH]c(=O)c1)C(=O)O
• InChI: InChI=1S/C16H18N4O5/c1-10-2-3-11(9-17-10)25-16(15(23)24)4-6-20(7-5-16)14(22)12-8-13(21)19-18-12/h2-3,8-9H,4-7H2,1H3,(H,23,24)(H2,18,19,21)
• InChIKey: AJTPUXFLYFNYIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-methylpyridin-3-yl)oxy]-1-(5-oxo-2,5-dihydro-1H-pyrazole-3-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-[(6-methylpyridin-3-yl)oxy]-1-(5-oxo-1,2-dihydropyrazole-3-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-[(6-methylpyridin-3-yl)oxy]-1-[(5-oxo-2,5-dihydro-1H-pyrazol-3-yl)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3297873
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.7380974
• LogD (pH = 7.4): -5.7204733
• Log P: -2.8150928
• 摩尔折射率: 97.1057 cm^3
• 极化性: 32.814354 Å^3
• 极化表面积: 120.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.23
• LOG S: -2.84
• 极化表面积: 128.38 Å^2
• 可自由旋转的化学键: 4