1-({3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methyl)piperidin-4-ol

• ChemBase编号: 551606
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: c1(C(=O)N2C(c3ccc(cc3)F)CCC2)noc(c1)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)N1CCCC1c1ccc(cc1)F
• InChI: InChI=1S/C20H24FN3O3/c21-15-5-3-14(4-6-15)19-2-1-9-24(19)20(26)18-12-17(27-22-18)13-23-10-7-16(25)8-11-23/h3-6,12,16,19,25H,1-2,7-11,13H2
• InChIKey: YXXZTLAXEWHHHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methyl)piperidin-4-ol
• IUPAC传统名: 1-({3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methyl)piperidin-4-ol
• 别名: 1-[(3-{[2-(4-fluorophenyl)pyrrolidin-1-yl]carbonyl}isoxazol-5-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15044098
• LogD (pH = 7.4): 1.4219326
• Log P: 1.533831
• 摩尔折射率: 100.1845 cm^3
• 极化性: 37.564888 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.95
• LOG S: -2.42
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4