1-[(3-hydroxy-4-methoxyphenyl)methyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 444499
• 分子式: C19H27NO4
• 平均质量: 333.42198
• 单一同位素质量: 333.19400835
• SMILES: C1(C(=O)O)(CN(Cc2cc(c(cc2)OC)O)CCC1)CC=C(C)C
• Canonical SMILES: COc1ccc(cc1O)CN1CCCC(C1)(CC=C(C)C)C(=O)O
• InChI: InChI=1S/C19H27NO4/c1-14(2)7-9-19(18(22)23)8-4-10-20(13-19)12-15-5-6-17(24-3)16(21)11-15/h5-7,11,21H,4,8-10,12-13H2,1-3H3,(H,22,23)
• InChIKey: GUUXLHLSENUAPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-hydroxy-4-methoxyphenyl)methyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[(3-hydroxy-4-methoxyphenyl)methyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 1-(3-hydroxy-4-methoxybenzyl)-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3404865
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7224908
• LogD (pH = 7.4): 0.7090849
• Log P: 0.72374547
• 摩尔折射率: 94.9753 cm^3
• 极化性: 36.614162 Å^3
• 极化表面积: 70.0 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: 5
• 质子供体: 2
• Log P: 3.15
• LOG S: -6.39
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 6