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

• ChemBase编号: 550650
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: c1(C(=O)N2CC(c3ccc(cc3)F)CC2)noc(c1)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)N1CCC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C20H24FN3O3/c21-16-3-1-14(2-4-16)15-5-10-24(12-15)20(26)19-11-18(27-22-19)13-23-8-6-17(25)7-9-23/h1-4,11,15,17,25H,5-10,12-13H2
• InChIKey: DWSTYVZJCIFTGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methyl)piperidin-4-ol
• IUPAC传统名: 1-({3-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methyl)piperidin-4-ol
• 别名: 1-[(3-{[3-(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): -0.13519846
• LogD (pH = 7.4): 1.1364272
• Log P: 1.2483677
• 摩尔折射率: 100.4683 cm^3
• 极化性: 37.56687 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: -0.92
• LOG S: -2.45
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4