1-(3-carboxybenzoyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylic acid

• ChemBase编号: 741884
• 分子式: C21H20FNO5
• 平均质量: 385.3856032
• 单一同位素质量: 385.13255097
• SMILES: C1(CN(C(=O)c2cc(C(=O)O)ccc2)CCC1)(C(=O)O)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CC1(CCCN(C1)C(=O)c1cccc(c1)C(=O)O)C(=O)O
• InChI: InChI=1S/C21H20FNO5/c22-17-7-5-14(6-8-17)12-21(20(27)28)9-2-10-23(13-21)18(24)15-3-1-4-16(11-15)19(25)26/h1,3-8,11H,2,9-10,12-13H2,(H,25,26)(H,27,28)
• InChIKey: MZSPUQJDNNUKCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-carboxybenzoyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylic acid
• IUPAC传统名: 1-(3-carboxybenzoyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylic acid
• 别名: 1-(3-carboxybenzoyl)-3-(4-fluorobenzyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.562249
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.1534718
• LogD (pH = 7.4): -3.0288248
• Log P: 3.4349282
• 摩尔折射率: 99.8273 cm^3
• 极化性: 37.509468 Å^3
• 极化表面积: 94.91 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: 5
• 质子供体: 2
• Log P: 2.65
• LOG S: -4.27
• 极化表面积: 94.91 Å^2
• 可自由旋转的化学键: 5