(3R,4R)-1-{[5-(2-fluorophenyl)furan-2-yl]methyl}-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 502428
• 分子式: C20H26FNO3
• 平均质量: 347.4237432
• 单一同位素质量: 347.18967192
• SMILES: c1(oc(cc1)CN1C[C@H]([C@@](CC1)(CCOC)O)C)c1c(F)cccc1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1ccc(o1)c1ccccc1F
• InChI: InChI=1S/C20H26FNO3/c1-15-13-22(11-9-20(15,23)10-12-24-2)14-16-7-8-19(25-16)17-5-3-4-6-18(17)21/h3-8,15,23H,9-14H2,1-2H3/t15-,20-/m1/s1
• InChIKey: CZUNPRLYMRFVOP-FOIQADDNSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[5-(2-fluorophenyl)furan-2-yl]methyl}-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-{[5-(2-fluorophenyl)furan-2-yl]methyl}-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-{[5-(2-fluorophenyl)-2-furyl]methyl}-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.405617
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5780391
• LogD (pH = 7.4): 1.1385586
• Log P: 2.4189537
• 摩尔折射率: 96.1609 cm^3
• 极化性: 38.319084 Å^3
• 极化表面积: 45.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.27
• 极化表面积: 45.84 Å^2
• 可自由旋转的化学键: 6