4-[(2-methylpyridin-3-yl)oxy]-1-(6-oxo-1,6-dihydropyridazine-3-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 678674
• 分子式: C17H18N4O5
• 平均质量: 358.34862
• 单一同位素质量: 358.1277197
• SMILES: c1(n[nH]c(=O)cc1)C(=O)N1CCC(C(=O)O)(Oc2c(nccc2)C)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1ccc(=O)[nH]n1)Oc1cccnc1C
• InChI: InChI=1S/C17H18N4O5/c1-11-13(3-2-8-18-11)26-17(16(24)25)6-9-21(10-7-17)15(23)12-4-5-14(22)20-19-12/h2-5,8H,6-7,9-10H2,1H3,(H,20,22)(H,24,25)
• InChIKey: GUEDAKOKWNOGIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylpyridin-3-yl)oxy]-1-(6-oxo-1,6-dihydropyridazine-3-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-[(2-methylpyridin-3-yl)oxy]-1-(6-oxo-1H-pyridazine-3-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-[(2-methylpyridin-3-yl)oxy]-1-[(6-oxo-1,6-dihydropyridazin-3-yl)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4086223
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.2194726
• LogD (pH = 7.4): -3.541987
• Log P: -2.075696
• 摩尔折射率: 90.3911 cm^3
• 极化性: 34.231216 Å^3
• 极化表面积: 121.19 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: 7
• 质子供体: 2
• Log P: -0.55
• LOG S: -2.65
• 极化表面积: 125.48 Å^2
• 可自由旋转的化学键: 4