3-{1-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-4-yl)acetyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 388848
• 分子式: C18H19N3O5
• 平均质量: 357.36056
• 单一同位素质量: 357.13247072
• SMILES: c1(c(=O)[nH][nH]c(=O)c1)CC(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cccc(c1)C(=O)O)Cc1cc(=O)[nH][nH]c1=O
• InChI: InChI=1S/C18H19N3O5/c22-15-8-14(17(24)20-19-15)9-16(23)21-6-2-5-13(10-21)11-3-1-4-12(7-11)18(25)26/h1,3-4,7-8,13H,2,5-6,9-10H2,(H,19,22)(H,20,24)(H,25,26)
• InChIKey: DIMJAZGJNUAZJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0409627
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5171506
• LogD (pH = 7.4): -3.1824949
• Log P: -0.046947856
• 摩尔折射率: 92.8553 cm^3
• 极化性: 34.93582 Å^3
• 极化表面积: 115.81 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: 3
• Log P: 1.47
• LOG S: -3.06
• 极化表面积: 123.33 Å^2
• 可自由旋转的化学键: 4