1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-3-[2-(4-fluorophenyl)ethyl]piperidine

• ChemBase编号: 749991
• 分子式: C20H23FN2O2
• 平均质量: 342.4072232
• 单一同位素质量: 342.17435621
• SMILES: c1(noc(c1)C1CC1)C(=O)N1CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1noc(c1)C1CC1
• InChI: InChI=1S/C20H23FN2O2/c21-17-9-5-14(6-10-17)3-4-15-2-1-11-23(13-15)20(24)18-12-19(25-22-18)16-7-8-16/h5-6,9-10,12,15-16H,1-4,7-8,11,13H2
• InChIKey: RZUMTVZFDIQFNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-3-[2-(4-fluorophenyl)ethyl]piperidine
• IUPAC传统名: 1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-3-[2-(4-fluorophenyl)ethyl]piperidine
• 别名: 1-[(5-cyclopropyl-3-isoxazolyl)carbonyl]-3-[2-(4-fluorophenyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0259466
• LogD (pH = 7.4): 4.0259466
• Log P: 4.0259466
• 摩尔折射率: 94.4699 cm^3
• 极化性: 35.23668 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.15
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5