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

• ChemBase编号: 864741
• 分子式: C18H24FN3O3
• 平均质量: 349.3998632
• 单一同位素质量: 349.18016986
• SMILES: n1c(oc(n1)CN1C[C@H]([C@@](CC1)(CCOC)O)C)c1cc(F)ccc1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1nnc(o1)c1cccc(c1)F
• InChI: InChI=1S/C18H24FN3O3/c1-13-11-22(8-6-18(13,23)7-9-24-2)12-16-20-21-17(25-16)14-4-3-5-15(19)10-14/h3-5,10,13,23H,6-9,11-12H2,1-2H3/t13-,18-/m1/s1
• InChIKey: ZOLYXXWCTCAYNH-FZKQIMNGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.405612
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0651827
• LogD (pH = 7.4): 0.5479687
• Log P: 0.87085706
• 摩尔折射率: 104.1105 cm^3
• 极化性: 35.931934 Å^3
• 极化表面积: 71.62 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: 6
• 质子供体: 1
• Log P: 0.71
• LOG S: -1.35
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 6