1-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 626082
• 分子式: C17H19N3O5
• 平均质量: 345.34986
• 单一同位素质量: 345.13247072
• SMILES: N1=C(C(=O)N2CCC(C(=O)O)(CC2)Oc2ccccc2)CCC(=O)N1
• Canonical SMILES: O=C(C1=NNC(=O)CC1)N1CCC(CC1)(Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C17H19N3O5/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/h1-5H,6-11H2,(H,19,21)(H,23,24)
• InChIKey: BGYBRGXZRXHYSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
• 别名: 1-[(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)carbonyl]-4-phenoxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.679316
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2827462
• LogD (pH = 7.4): -2.777666
• Log P: 0.53604573
• 摩尔折射率: 86.8865 cm^3
• 极化性: 33.57283 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: -0.89
• LOG S: -2.27
• 极化表面积: 108.3 Å^2
• 可自由旋转的化学键: 4