(3S,4S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(3-methoxyphenyl)piperidin-3-ol

• ChemBase编号: 745260
• 分子式: C20H24FNO3
• 平均质量: 345.4078632
• 单一同位素质量: 345.17402185
• SMILES: N1(Cc2c(cc(cc2)OC)F)C[C@H]([C@H](c2cc(OC)ccc2)CC1)O
• Canonical SMILES: COc1ccc(c(c1)F)CN1CC[C@H]([C@@H](C1)O)c1cccc(c1)OC
• InChI: InChI=1S/C20H24FNO3/c1-24-16-5-3-4-14(10-16)18-8-9-22(13-20(18)23)12-15-6-7-17(25-2)11-19(15)21/h3-7,10-11,18,20,23H,8-9,12-13H2,1-2H3/t18-,20+/m0/s1
• InChIKey: JVMYEGZXRXKQDL-AZUAARDMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.456739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9012733
• LogD (pH = 7.4): 2.5854943
• Log P: 3.0162413
• 摩尔折射率: 95.8136 cm^3
• 极化性: 36.99615 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 3.59
• LOG S: -3.78
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5