(2R,4S)-4-hydroxy-1-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}piperidine-2-carboxylic acid

• ChemBase编号: 831265
• 分子式: C17H25NO4
• 平均质量: 307.3847
• 单一同位素质量: 307.17835829
• SMILES: N1([C@@H](C(=O)O)C[C@H](CC1)O)Cc1cc(ccc1OC)C(C)C
• Canonical SMILES: COc1ccc(cc1CN1CC[C@@H](C[C@@H]1C(=O)O)O)C(C)C
• InChI: InChI=1S/C17H25NO4/c1-11(2)12-4-5-16(22-3)13(8-12)10-18-7-6-14(19)9-15(18)17(20)21/h4-5,8,11,14-15,19H,6-7,9-10H2,1-3H3,(H,20,21)/t14-,15+/m0/s1
• InChIKey: WNPDTUJUAXYKST-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-4-hydroxy-1-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}piperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-4-hydroxy-1-[(5-isopropyl-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid
• 别名: (2R*,4S*)-4-hydroxy-1-(5-isopropyl-2-methoxybenzyl)piperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.6324842
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.71173894
• LogD (pH = 7.4): -0.73262477
• Log P: -0.71165645
• 摩尔折射率: 84.8089 cm^3
• 极化性: 33.115295 Å^3
• 极化表面积: 70.0 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: 5
• 质子供体: 2
• Log P: 0.9
• LOG S: -4.28
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 5