1-{3-[(4-fluorophenyl)methyl]-1,2-oxazole-5-carbonyl}-3-(3-methylphenyl)piperidine

• ChemBase编号: 367814
• 分子式: C23H23FN2O2
• 平均质量: 378.4393232
• 单一同位素质量: 378.17435621
• SMILES: c1(C(=O)N2CC(c3cc(ccc3)C)CCC2)cc(no1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cc1noc(c1)C(=O)N1CCCC(C1)c1cccc(c1)C
• InChI: InChI=1S/C23H23FN2O2/c1-16-4-2-5-18(12-16)19-6-3-11-26(15-19)23(27)22-14-21(25-28-22)13-17-7-9-20(24)10-8-17/h2,4-5,7-10,12,14,19H,3,6,11,13,15H2,1H3
• InChIKey: KTDIOXWRYYBYMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.5267606
• LogD (pH = 7.4): 4.526761
• Log P: 4.526761
• 摩尔折射率: 107.5289 cm^3
• 极化性: 40.001846 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 4.33
• LOG S: -6.74
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4