1-{3-[(4-fluorophenyl)formamido]propanoyl}piperidine-3-carboxylic acid

• ChemBase编号: 675311
• 分子式: C16H19FN2O4
• 平均质量: 322.3314632
• 单一同位素质量: 322.13288532
• SMILES: N1(C(=O)CCNC(=O)c2ccc(cc2)F)CC(C(=O)O)CCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCC(=O)N1CCCC(C1)C(=O)O
• InChI: InChI=1S/C16H19FN2O4/c17-13-5-3-11(4-6-13)15(21)18-8-7-14(20)19-9-1-2-12(10-19)16(22)23/h3-6,12H,1-2,7-10H2,(H,18,21)(H,22,23)
• InChIKey: DYFJUWCTLDAMHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(4-fluorophenyl)formamido]propanoyl}piperidine-3-carboxylic acid
• IUPAC传统名: 1-{3-[(4-fluorophenyl)formamido]propanoyl}piperidine-3-carboxylic acid
• 别名: 1-{3-[(4-fluorobenzoyl)amino]propanoyl}piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.118899
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6210379
• LogD (pH = 7.4): -2.3122804
• Log P: 0.77468777
• 摩尔折射率: 80.877 cm^3
• 极化性: 30.532602 Å^3
• 极化表面积: 86.71 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: 1.46
• LOG S: -2.79
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5