1-[4-(hydroxymethyl)benzoyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 850736
• 分子式: C19H25NO4
• 平均质量: 331.4061
• 单一同位素质量: 331.17835829
• SMILES: C1(CN(C(=O)c2ccc(cc2)CO)CCC1)(C(=O)O)CC=C(C)C
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1CCCC(C1)(CC=C(C)C)C(=O)O
• InChI: InChI=1S/C19H25NO4/c1-14(2)8-10-19(18(23)24)9-3-11-20(13-19)17(22)16-6-4-15(12-21)5-7-16/h4-8,21H,3,9-13H2,1-2H3,(H,23,24)
• InChIKey: VBKCHDYGGNBQBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(hydroxymethyl)benzoyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[4-(hydroxymethyl)benzoyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 1-[4-(hydroxymethyl)benzoyl]-3-(3-methyl-2-buten-1-yl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.242634
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2256403
• LogD (pH = 7.4): -0.49993584
• Log P: 2.5040665
• 摩尔折射率: 93.6762 cm^3
• 极化性: 35.42296 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.63
• LOG S: -3.01
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 5