5-{[4-(4-ethyl-2,5-dioxoimidazolidin-4-yl)piperidin-1-yl]methyl}-2-hydroxybenzoic acid

• ChemBase编号: 399015
• 分子式: C18H23N3O5
• 平均质量: 361.39232
• 单一同位素质量: 361.16377085
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2cc(C(=O)O)c(cc2)O)CC1)CC
• Canonical SMILES: CCC1(NC(=O)NC1=O)C1CCN(CC1)Cc1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C18H23N3O5/c1-2-18(16(25)19-17(26)20-18)12-5-7-21(8-6-12)10-11-3-4-14(22)13(9-11)15(23)24/h3-4,9,12,22H,2,5-8,10H2,1H3,(H,23,24)(H2,19,20,25,26)
• InChIKey: PBAQQALOWGRQLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(4-ethyl-2,5-dioxoimidazolidin-4-yl)piperidin-1-yl]methyl}-2-hydroxybenzoic acid
• IUPAC传统名: 5-{[4-(4-ethyl-2,5-dioxoimidazolidin-4-yl)piperidin-1-yl]methyl}-2-hydroxybenzoic acid
• 别名: 5-{[4-(4-ethyl-2,5-dioxoimidazolidin-4-yl)piperidin-1-yl]methyl}-2-hydroxybenzoic acid

理论计算性质

JChem

• Acid pKa: 2.313924
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.798125
• LogD (pH = 7.4): -0.837538
• Log P: -0.79826444
• 摩尔折射率: 94.1475 cm^3
• 极化性: 36.08138 Å^3
• 极化表面积: 118.97 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: 6
• 质子供体: 4
• Log P: 1.82
• LOG S: -2.81
• 极化表面积: 118.97 Å^2
• 可自由旋转的化学键: 5