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

• ChemBase编号: 616352
• 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)(Oc3cc(ccc3)C)CC2)[nH]c(=O)[nH]c1
• Canonical SMILES: Cc1cccc(c1)OC1(CCN(CC1)C(=O)c1c[nH]c(=O)[nH]1)C(=O)O
• InChI: InChI=1S/C17H19N3O5/c1-11-3-2-4-12(9-11)25-17(15(22)23)5-7-20(8-6-17)14(21)13-10-18-16(24)19-13/h2-4,9-10H,5-8H2,1H3,(H,22,23)(H2,18,19,24)
• InChIKey: CQVVBDYMBJEREJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methylphenoxy)-1-(2-oxo-2,3-dihydro-1H-imidazole-4-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-methylphenoxy)-1-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(3-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: 3.6659417
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0598925
• LogD (pH = 7.4): -2.5544736
• Log P: 0.7719239
• 摩尔折射率: 88.4153 cm^3
• 极化性: 33.65801 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