3-[1-(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 556544
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: N1=C(C(=O)N2CC(c3cc(C(=O)O)ccc3)CCC2)CCC(=O)N1C
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C18H21N3O4/c1-20-16(22)8-7-15(19-20)17(23)21-9-3-6-14(11-21)12-4-2-5-13(10-12)18(24)25/h2,4-5,10,14H,3,6-9,11H2,1H3,(H,24,25)
• InChIKey: QVYSDRBXMGDTPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 3-[1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidin-3-yl]benzoic acid
• 别名: 3-{1-[(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)carbonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.040964
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.062091384
• LogD (pH = 7.4): -1.7270002
• Log P: 1.408106
• 摩尔折射率: 91.6394 cm^3
• 极化性: 34.65225 Å^3
• 极化表面积: 90.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.54
• 极化表面积: 90.28 Å^2
• 可自由旋转的化学键: 3