methyl (2R,4S)-1-[(2,3-dimethoxyphenyl)methyl]-4-hydroxypiperidine-2-carboxylate

• ChemBase编号: 667797
• 分子式: C16H23NO5
• 平均质量: 309.35752
• 单一同位素质量: 309.15762284
• SMILES: N1([C@@H](C(=O)OC)C[C@H](CC1)O)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1Cc1cccc(c1OC)OC
• InChI: InChI=1S/C16H23NO5/c1-20-14-6-4-5-11(15(14)21-2)10-17-8-7-12(18)9-13(17)16(19)22-3/h4-6,12-13,18H,7-10H2,1-3H3/t12-,13+/m0/s1
• InChIKey: AVGOZVVUGWSGIH-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-1-[(2,3-dimethoxyphenyl)methyl]-4-hydroxypiperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-1-[(2,3-dimethoxyphenyl)methyl]-4-hydroxypiperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-1-(2,3-dimethoxybenzyl)-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): 0.407592
• LogD (pH = 7.4): 0.7465919
• Log P: 0.7531933
• 摩尔折射率: 81.8504 cm^3
• 极化性: 32.304604 Å^3
• 极化表面积: 68.23 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: 6
• 质子供体: 1
• Log P: 0.7
• LOG S: -1.04
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 6