4-{[1-(2-fluoro-6-methoxybenzoyl)piperidin-3-yl]methyl}benzoic acid

• ChemBase编号: 602493
• 分子式: C21H22FNO4
• 平均质量: 371.4020832
• 单一同位素质量: 371.15328641
• SMILES: C(=O)(c1c(F)cccc1OC)N1CC(Cc2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: COc1cccc(c1C(=O)N1CCCC(C1)Cc1ccc(cc1)C(=O)O)F
• InChI: InChI=1S/C21H22FNO4/c1-27-18-6-2-5-17(22)19(18)20(24)23-11-3-4-15(13-23)12-14-7-9-16(10-8-14)21(25)26/h2,5-10,15H,3-4,11-13H2,1H3,(H,25,26)
• InChIKey: VRXWFWDEMXUODJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(2-fluoro-6-methoxybenzoyl)piperidin-3-yl]methyl}benzoic acid
• IUPAC传统名: 4-{[1-(2-fluoro-6-methoxybenzoyl)piperidin-3-yl]methyl}benzoic acid
• 别名: 4-{[1-(2-fluoro-6-methoxybenzoyl)-3-piperidinyl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.067973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2632213
• LogD (pH = 7.4): 0.5887682
• Log P: 3.7075634
• 摩尔折射率: 100.1752 cm^3
• 极化性: 37.61832 Å^3
• 极化表面积: 66.84 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: 1
• Log P: 3.05
• LOG S: -4.51
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5