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

• ChemBase编号: 625280
• 分子式: C21H22FNO3
• 平均质量: 355.4026832
• 单一同位素质量: 355.15837179
• SMILES: C(=O)(N1CCC(Cc2cc(C(=O)O)ccc2)CC1)c1cc(c(cc1)C)F
• Canonical SMILES: O=C(c1ccc(c(c1)F)C)N1CCC(CC1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C21H22FNO3/c1-14-5-6-17(13-19(14)22)20(24)23-9-7-15(8-10-23)11-16-3-2-4-18(12-16)21(25)26/h2-6,12-13,15H,7-11H2,1H3,(H,25,26)
• InChIKey: ZLJJSYJZILFLBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0694957
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8578136
• LogD (pH = 7.4): 1.1828368
• Log P: 4.3007026
• 摩尔折射率: 98.8302 cm^3
• 极化性: 36.76292 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: 3.82
• LOG S: -5.05
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4