methyl (2R,4S)-4-hydroxy-1-{[3-methoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}piperidine-2-carboxylate

• ChemBase编号: 325885
• 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)OC)C[C@H](CC1)O)Cc1cc(c(cc1)OCC=C)OC
• Canonical SMILES: C=CCOc1ccc(cc1OC)CN1CC[C@@H](C[C@@H]1C(=O)OC)O
• InChI: InChI=1S/C18H25NO5/c1-4-9-24-16-6-5-13(10-17(16)22-2)12-19-8-7-14(20)11-15(19)18(21)23-3/h4-6,10,14-15,20H,1,7-9,11-12H2,2-3H3/t14-,15+/m0/s1
• InChIKey: XBLGYRCEDWADLE-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-{[3-methoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-{[3-methoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-1-[4-(allyloxy)-3-methoxybenzyl]-4-hydroxypiperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.147899
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0531912
• LogD (pH = 7.4): 1.4752455
• Log P: 1.4844431
• 摩尔折射率: 91.0131 cm^3
• 极化性: 35.73075 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.47
• LOG S: -1.89
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 8