1-[3-(diphenylmethyl)-1,2-oxazole-5-carbonyl]-4-(4-fluorophenoxy)piperidine

• ChemBase编号: 335830
• 分子式: C28H25FN2O3
• 平均质量: 456.5081032
• 单一同位素质量: 456.18492089
• SMILES: c1(cc(no1)C(c1ccccc1)c1ccccc1)C(=O)N1CCC(CC1)Oc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OC1CCN(CC1)C(=O)c1onc(c1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H25FN2O3/c29-22-11-13-23(14-12-22)33-24-15-17-31(18-16-24)28(32)26-19-25(30-34-26)27(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,19,24,27H,15-18H2
• InChIKey: VRFVQGYFIFCPTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(diphenylmethyl)-1,2-oxazole-5-carbonyl]-4-(4-fluorophenoxy)piperidine
• IUPAC传统名: 1-[3-(diphenylmethyl)-1,2-oxazole-5-carbonyl]-4-(4-fluorophenoxy)piperidine
• 别名: 1-{[3-(diphenylmethyl)-5-isoxazolyl]carbonyl}-4-(4-fluorophenoxy)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.993198
• LogD (pH = 7.4): 4.993198
• Log P: 4.993198
• 摩尔折射率: 128.4328 cm^3
• 极化性: 48.49929 Å^3
• 极化表面积: 55.57 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: 0
• Log P: 4.59
• LOG S: -7.28
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6