4-{1-[2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 666662
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccc(cc1)C(=O)O)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C20H23N3O4/c1-13-10-18(24)23(21-14(13)2)12-19(25)22-9-3-4-17(11-22)15-5-7-16(8-6-15)20(26)27/h5-8,10,17H,3-4,9,11-12H2,1-2H3,(H,26,27)
• InChIKey: WKKVFXKVBNATBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[2-(3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]piperidin-3-yl}benzoic acid
• 别名: 4-{1-[(3,4-dimethyl-6-oxopyridazin-1(6H)-yl)acetyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.067259
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.0024223183
• LogD (pH = 7.4): -1.671784
• Log P: 1.4474477
• 摩尔折射率: 101.3562 cm^3
• 极化性: 38.071323 Å^3
• 极化表面积: 90.28 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: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.15
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 4