3-{1-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 855191
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: N1(C(=O)CCC2=NNC(=O)CC2)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C1CCC(=NN1)CCC(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H23N3O4/c23-17-8-6-16(20-21-17)7-9-18(24)22-10-2-5-15(12-22)13-3-1-4-14(11-13)19(25)26/h1,3-4,11,15H,2,5-10,12H2,(H,21,23)(H,25,26)
• InChIKey: GEUXUIQQQJOCGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 3-{1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]piperidin-3-yl}benzoic acid
• 别名: 3-{1-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0424614
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.42054763
• LogD (pH = 7.4): -2.085419
• Log P: 1.0496985
• 摩尔折射率: 95.8411 cm^3
• 极化性: 36.484352 Å^3
• 极化表面积: 99.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.35
• LOG S: -3.42
• 极化表面积: 99.07 Å^2
• 可自由旋转的化学键: 5