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

• ChemBase编号: 609983
• 分子式: C21H22FNO3
• 平均质量: 355.4026832
• 单一同位素质量: 355.15837179
• SMILES: N1(C(=O)c2cc(c(cc2)C)F)CC(Cc2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(c(c1)F)C)N1CCCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H22FNO3/c1-14-4-7-18(12-19(14)22)20(24)23-10-2-3-16(13-23)11-15-5-8-17(9-6-15)21(25)26/h4-9,12,16H,2-3,10-11,13H2,1H3,(H,25,26)
• InChIKey: AXPVQAPXHMEGLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0679765
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9343138
• LogD (pH = 7.4): 1.2598609
• Log P: 4.378656
• 摩尔折射率: 98.7532 cm^3
• 极化性: 36.836517 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.81
• LOG S: -5.04
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4