1-(6-oxo-1,6-dihydropyridazine-3-carbonyl)-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 817183
• 分子式: C17H17N3O5
• 平均质量: 343.33398
• 单一同位素质量: 343.11682066
• SMILES: c1(n[nH]c(=O)cc1)C(=O)N1CCC(C(=O)O)(CC1)Oc1ccccc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1ccc(=O)[nH]n1)Oc1ccccc1
• InChI: InChI=1S/C17H17N3O5/c21-14-7-6-13(18-19-14)15(22)20-10-8-17(9-11-20,16(23)24)25-12-4-2-1-3-5-12/h1-7H,8-11H2,(H,19,21)(H,23,24)
• InChIKey: OYCDAOVFYDFQJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.646576
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1889864
• LogD (pH = 7.4): -2.6667056
• Log P: 0.6614477
• 摩尔折射率: 87.9565 cm^3
• 极化性: 33.3234 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: 0.05
• LOG S: -3.06
• 极化表面积: 112.59 Å^2
• 可自由旋转的化学键: 4