1-{2-[4-(hydroxymethyl)phenyl]acetyl}-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 739655
• 分子式: C20H27NO4
• 平均质量: 345.43268
• 单一同位素质量: 345.19400835
• SMILES: C1(C(=O)O)(CN(C(=O)Cc2ccc(cc2)CO)CCC1)CC=C(C)C
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CCCC(C1)(CC=C(C)C)C(=O)O
• InChI: InChI=1S/C20H27NO4/c1-15(2)8-10-20(19(24)25)9-3-11-21(14-20)18(23)12-16-4-6-17(13-22)7-5-16/h4-8,22H,3,9-14H2,1-2H3,(H,24,25)
• InChIKey: REJGKPJOLFPPEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.5137153
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4565305
• LogD (pH = 7.4): -0.3136263
• Log P: 2.484232
• 摩尔折射率: 97.7276 cm^3
• 极化性: 37.474655 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.63
• LOG S: -3.96
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 6