1-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]piperidine-2-carboxylic acid

• ChemBase编号: 670518
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)c(cc2)C)C(C(=O)O)CCCC1
• Canonical SMILES: OC(=O)C1CCCCN1C(=O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C17H21N3O4/c1-11-5-6-12(10-14(11)20-9-7-18-17(20)24)15(21)19-8-3-2-4-13(19)16(22)23/h5-6,10,13H,2-4,7-9H2,1H3,(H,18,24)(H,22,23)
• InChIKey: LTHPPSBSMZDYGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]piperidine-2-carboxylic acid
• IUPAC传统名: 1-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]piperidine-2-carboxylic acid
• 别名: 1-[4-methyl-3-(2-oxo-1-imidazolidinyl)benzoyl]-2-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5204067
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8267097
• LogD (pH = 7.4): -2.223846
• Log P: 1.1453474
• 摩尔折射率: 87.5262 cm^3
• 极化性: 32.963493 Å^3
• 极化表面积: 89.95 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: 4
• 质子供体: 2
• Log P: -0.66
• LOG S: -2.36
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 3