4-(2-methylphenoxy)-1-(6-oxo-1,6-dihydropyridazine-3-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 407938
• 分子式: C18H19N3O5
• 平均质量: 357.36056
• 单一同位素质量: 357.13247072
• SMILES: c1(n[nH]c(=O)cc1)C(=O)N1CCC(C(=O)O)(Oc2c(C)cccc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1ccc(=O)[nH]n1)Oc1ccccc1C
• InChI: InChI=1S/C18H19N3O5/c1-12-4-2-3-5-14(12)26-18(17(24)25)8-10-21(11-9-18)16(23)13-6-7-15(22)20-19-13/h2-7H,8-11H2,1H3,(H,20,22)(H,24,25)
• InChIKey: DKXQYBVFMVDANO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7308898
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.59411997
• LogD (pH = 7.4): -2.1198342
• Log P: 1.1748691
• 摩尔折射率: 92.9977 cm^3
• 极化性: 35.07855 Å^3
• 极化表面积: 108.3 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: 2
• Log P: 0.51
• LOG S: -2.24
• 极化表面积: 112.59 Å^2
• 可自由旋转的化学键: 4