(3S,4S)-1-[(2-hydroxy-5-methylphenyl)methyl]-4-(3-methoxyphenyl)piperidin-3-ol

• ChemBase编号: 556280
• 分子式: C20H25NO3
• 平均质量: 327.4174
• 单一同位素质量: 327.18344367
• SMILES: c1(CN2C[C@H]([C@H](c3cc(OC)ccc3)CC2)O)c(ccc(c1)C)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CCN(C[C@H]1O)Cc1cc(C)ccc1O
• InChI: InChI=1S/C20H25NO3/c1-14-6-7-19(22)16(10-14)12-21-9-8-18(20(23)13-21)15-4-3-5-17(11-15)24-2/h3-7,10-11,18,20,22-23H,8-9,12-13H2,1-2H3/t18-,20+/m0/s1
• InChIKey: ILBIWZQSLFFGOV-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(2-hydroxy-5-methylphenyl)methyl]-4-(3-methoxyphenyl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(2-hydroxy-5-methylphenyl)methyl]-4-(3-methoxyphenyl)piperidin-3-ol
• 别名: (3S*,4S*)-1-(2-hydroxy-5-methylbenzyl)-4-(3-methoxyphenyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 8.599507
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.08155299
• LogD (pH = 7.4): 1.3315916
• Log P: 2.3610702
• 摩尔折射率: 96.1561 cm^3
• 极化性: 37.195194 Å^3
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.17
• LOG S: -2.71
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 4