(3S,4S)-1-[(3-fluoro-2-hydroxyphenyl)methyl]-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase编号: 393358
• 分子式: C22H22FNO2
• 平均质量: 351.4139832
• 单一同位素质量: 351.16345717
• SMILES: N1(Cc2c(c(F)ccc2)O)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)Cc1cccc(c1O)F
• InChI: InChI=1S/C22H22FNO2/c23-20-7-3-6-18(22(20)26)13-24-11-10-19(21(25)14-24)17-9-8-15-4-1-2-5-16(15)12-17/h1-9,12,19,21,25-26H,10-11,13-14H2/t19-,21+/m0/s1
• InChIKey: YSLGDHLGTDUAFF-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(3-fluoro-2-hydroxyphenyl)methyl]-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(3-fluoro-2-hydroxyphenyl)methyl]-4-(naphthalen-2-yl)piperidin-3-ol
• 别名: (3S*,4S*)-1-(3-fluoro-2-hydroxybenzyl)-4-(2-naphthyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 7.274584
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.234736
• LogD (pH = 7.4): 2.680774
• Log P: 2.82867
• 摩尔折射率: 101.3183 cm^3
• 极化性: 40.073772 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.17
• LOG S: -3.73
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 3