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

• ChemBase编号: 479016
• 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)N1CCC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: COc1cccc(c1C(=O)N1CCC(CC1)Cc1cccc(c1)C(=O)O)F
• InChI: InChI=1S/C21H22FNO4/c1-27-18-7-3-6-17(22)19(18)20(24)23-10-8-14(9-11-23)12-15-4-2-5-16(13-15)21(25)26/h2-7,13-14H,8-12H2,1H3,(H,25,26)
• InChIKey: CDNZWVULITWQAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0694923
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.186721
• LogD (pH = 7.4): 0.51174414
• Log P: 3.6296096
• 摩尔折射率: 100.2522 cm^3
• 极化性: 37.545483 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: 3.06
• LOG S: -4.52
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5