(2R,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxypiperidine-2-carboxylic acid

• ChemBase编号: 854112
• 分子式: C15H21NO5
• 平均质量: 295.33094
• 单一同位素质量: 295.14197278
• SMILES: N1([C@@H](C(=O)O)C[C@H](CC1)O)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CN1CC[C@@H](C[C@@H]1C(=O)O)O
• InChI: InChI=1S/C15H21NO5/c1-20-12-4-3-10(14(8-12)21-2)9-16-6-5-11(17)7-13(16)15(18)19/h3-4,8,11,13,17H,5-7,9H2,1-2H3,(H,18,19)/t11-,13+/m0/s1
• InChIKey: UFTWRJINCLQPPJ-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxypiperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxypiperidine-2-carboxylic acid
• 别名: (2R*,4S*)-1-(2,4-dimethoxybenzyl)-4-hydroxypiperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.0930436
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.118744
• LogD (pH = 7.4): -2.15783
• Log P: -2.1184113
• 摩尔折射率: 77.0813 cm^3
• 极化性: 30.223667 Å^3
• 极化表面积: 79.23 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: 6
• 质子供体: 2
• Log P: -0.04
• LOG S: -3.39
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 5