1-(2,3,5,6-tetramethylbenzoyl)piperidine-4-carboxylic acid

• ChemBase编号: 857191
• 分子式: C17H23NO3
• 平均质量: 289.36942
• 单一同位素质量: 289.1677936
• SMILES: c1(C(=O)N2CCC(C(=O)O)CC2)c(c(cc(c1C)C)C)C
• Canonical SMILES: O=C(c1c(C)c(C)cc(c1C)C)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C17H23NO3/c1-10-9-11(2)13(4)15(12(10)3)16(19)18-7-5-14(6-8-18)17(20)21/h9,14H,5-8H2,1-4H3,(H,20,21)
• InChIKey: MJOVHBAHCAXGKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3,5,6-tetramethylbenzoyl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2,3,5,6-tetramethylbenzoyl)piperidine-4-carboxylic acid
• 别名: 1-(2,3,5,6-tetramethylbenzoyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.178793
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.059249
• LogD (pH = 7.4): 0.3502547
• Log P: 3.3980343
• 摩尔折射率: 83.4765 cm^3
• 极化性: 31.05788 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.17
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 2