3-ethyl-1-{2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetyl}piperidine-3-carboxylic acid

• ChemBase编号: 709410
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C1(C(=O)O)(CN(C(=O)Cc2ccc(N3C(=O)NCC3)cc2)CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)C(=O)Cc1ccc(cc1)N1CCNC1=O)C(=O)O
• InChI: InChI=1S/C19H25N3O4/c1-2-19(17(24)25)8-3-10-21(13-19)16(23)12-14-4-6-15(7-5-14)22-11-9-20-18(22)26/h4-7H,2-3,8-13H2,1H3,(H,20,26)(H,24,25)
• InChIKey: YRFOSZWMACJPFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-{2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetyl}piperidine-3-carboxylic acid
• IUPAC传统名: 3-ethyl-1-{2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetyl}piperidine-3-carboxylic acid
• 别名: 3-ethyl-1-{[4-(2-oxo-1-imidazolidinyl)phenyl]acetyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.3262296
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.10135185
• LogD (pH = 7.4): -1.6423559
• Log P: 1.3013867
• 摩尔折射率: 95.8944 cm^3
• 极化性: 36.90622 Å^3
• 极化表面积: 89.95 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: 4
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.52
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 5