(3S,4S)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-4-(4-fluorophenyl)piperidin-3-ol

• ChemBase编号: 352126
• 分子式: C20H24FNO3
• 平均质量: 345.4078632
• 单一同位素质量: 345.17402185
• SMILES: N1(C[C@H]([C@@H](CC1)c1ccc(cc1)F)O)Cc1cc(c(cc1)O)OCC
• Canonical SMILES: CCOc1cc(ccc1O)CN1CC[C@H]([C@@H](C1)O)c1ccc(cc1)F
• InChI: InChI=1S/C20H24FNO3/c1-2-25-20-11-14(3-8-18(20)23)12-22-10-9-17(19(24)13-22)15-4-6-16(21)7-5-15/h3-8,11,17,19,23-24H,2,9-10,12-13H2,1H3/t17-,19+/m0/s1
• InChIKey: BATYSJKCWYQHQK-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-4-(4-fluorophenyl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-4-(4-fluorophenyl)piperidin-3-ol
• 别名: (3S*,4S*)-1-(3-ethoxy-4-hydroxybenzyl)-4-(4-fluorophenyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 9.923479
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6704561
• LogD (pH = 7.4): 2.4408836
• Log P: 3.1248953
• 摩尔折射率: 96.0799 cm^3
• 极化性: 36.9267 Å^3
• 极化表面积: 52.93 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: 2
• Log P: 3.33
• LOG S: -3.55
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 5