(3S,4S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-4-(3-methoxyphenyl)piperidin-3-ol

• ChemBase编号: 865196
• 分子式: C20H25NO4
• 平均质量: 343.4168
• 单一同位素质量: 343.17835829
• SMILES: N1(C[C@H]([C@H](c2cc(OC)ccc2)CC1)O)Cc1cc(c(cc1)OC)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CCN(C[C@H]1O)Cc1ccc(c(c1)O)OC
• InChI: InChI=1S/C20H25NO4/c1-24-16-5-3-4-15(11-16)17-8-9-21(13-19(17)23)12-14-6-7-20(25-2)18(22)10-14/h3-7,10-11,17,19,22-23H,8-9,12-13H2,1-2H3/t17-,19+/m0/s1
• InChIKey: NDYLNVFPOKZIPX-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-4-(3-methoxyphenyl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-4-(3-methoxyphenyl)piperidin-3-ol
• 别名: (3S*,4S*)-1-(3-hydroxy-4-methoxybenzyl)-4-(3-methoxyphenyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 9.858666
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.20917886
• LogD (pH = 7.4): 1.9555349
• Log P: 2.479123
• 摩尔折射率: 97.5781 cm^3
• 极化性: 37.945576 Å^3
• 极化表面积: 62.16 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: 2.57
• LOG S: -2.89
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 5