1-(3,5-dimethylbenzoyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylic acid

• ChemBase编号: 755413
• 分子式: C22H24FNO3
• 平均质量: 369.4292632
• 单一同位素质量: 369.17402185
• SMILES: C1(CN(C(=O)c2cc(cc(c2)C)C)CCC1)(C(=O)O)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CC1(CCCN(C1)C(=O)c1cc(C)cc(c1)C)C(=O)O
• InChI: InChI=1S/C22H24FNO3/c1-15-10-16(2)12-18(11-15)20(25)24-9-3-8-22(14-24,21(26)27)13-17-4-6-19(23)7-5-17/h4-7,10-12H,3,8-9,13-14H2,1-2H3,(H,26,27)
• InChIKey: IFRVMBBFVMFXFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylbenzoyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylic acid
• IUPAC传统名: 1-(3,5-dimethylbenzoyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylic acid
• 别名: 1-(3,5-dimethylbenzoyl)-3-(4-fluorobenzyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.3665524
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.641657
• LogD (pH = 7.4): 1.8906257
• Log P: 4.804188
• 摩尔折射率: 102.6535 cm^3
• 极化性: 38.6248 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: 3.62
• LOG S: -4.99
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4