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

• ChemBase编号: 789203
• 分子式: C21H22FNO4
• 平均质量: 371.4020832
• 单一同位素质量: 371.15328641
• SMILES: C(=O)(C1CN(Cc2c(C(=O)O)cccc2)CCC1)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C21H22FNO4/c1-27-19-9-8-14(11-18(19)22)20(24)16-6-4-10-23(13-16)12-15-5-2-3-7-17(15)21(25)26/h2-3,5,7-9,11,16H,4,6,10,12-13H2,1H3,(H,25,26)
• InChIKey: IUHJHIHCYFWTGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.230111
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8142288
• LogD (pH = 7.4): 0.77528507
• Log P: 0.8143515
• 摩尔折射率: 100.5815 cm^3
• 极化性: 38.182335 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.92
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6