(2R,4S)-4-hydroxy-1-({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)piperidine-2-carboxylic acid

• ChemBase编号: 652600
• 分子式: C18H25NO5
• 平均质量: 335.3948
• 单一同位素质量: 335.17327291
• SMILES: N1([C@@H](C(=O)O)C[C@H](CC1)O)Cc1c(OCC(=C)C)c(OC)ccc1
• Canonical SMILES: COc1cccc(c1OCC(=C)C)CN1CC[C@@H](C[C@@H]1C(=O)O)O
• InChI: InChI=1S/C18H25NO5/c1-12(2)11-24-17-13(5-4-6-16(17)23-3)10-19-8-7-14(20)9-15(19)18(21)22/h4-6,14-15,20H,1,7-11H2,2-3H3,(H,21,22)/t14-,15+/m0/s1
• InChIKey: LOOHIECTSUFDBQ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-4-hydroxy-1-({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)piperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-4-hydroxy-1-({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)piperidine-2-carboxylic acid
• 别名: (2R*,4S*)-4-hydroxy-1-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]benzyl}piperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1824362
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1424142
• LogD (pH = 7.4): -1.185621
• Log P: -1.1420475
• 摩尔折射率: 90.526 cm^3
• 极化性: 35.481907 Å^3
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.78
• LOG S: -4.39
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 7