4-(2-methylphenoxy)-1-(2-oxo-2,3-dihydro-1H-imidazole-4-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 568096
• 分子式: C17H19N3O5
• 平均质量: 345.34986
• 单一同位素质量: 345.13247072
• SMILES: c1(C(=O)N2CCC(C(=O)O)(Oc3c(C)cccc3)CC2)[nH]c(=O)[nH]c1
• Canonical SMILES: O=c1[nH]cc([nH]1)C(=O)N1CCC(CC1)(Oc1ccccc1C)C(=O)O
• InChI: InChI=1S/C17H19N3O5/c1-11-4-2-3-5-13(11)25-17(15(22)23)6-8-20(9-7-17)14(21)12-10-18-16(24)19-12/h2-5,10H,6-9H2,1H3,(H,22,23)(H2,18,19,24)
• InChIKey: ATXFEZFYQOMMHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylphenoxy)-1-(2-oxo-2,3-dihydro-1H-imidazole-4-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methylphenoxy)-1-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(2-methylphenoxy)-1-[(2-oxo-2,3-dihydro-1H-imidazol-4-yl)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.672312
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0537395
• LogD (pH = 7.4): -2.5520153
• Log P: 0.7719239
• 摩尔折射率: 88.4153 cm^3
• 极化性: 33.658825 Å^3
• 极化表面积: 107.97 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: 2.12
• LOG S: -3.53
• 极化表面积: 115.49 Å^2
• 可自由旋转的化学键: 4