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

• ChemBase编号: 684480
• 分子式: C20H23FN2O2
• 平均质量: 342.4072232
• 单一同位素质量: 342.17435621
• SMILES: c1(C(=O)N2CC(CCc3ccc(F)cc3)CCC2)cc(no1)C1CC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1onc(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)19-12-18(22-25-19)16-7-8-16/h5-6,9-10,12,15-16H,1-4,7-8,11,13H2
• InChIKey: FEOYLARTNIBUOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-3-[2-(4-fluorophenyl)ethyl]piperidine
• IUPAC传统名: 1-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-3-[2-(4-fluorophenyl)ethyl]piperidine
• 别名: 1-[(3-cyclopropyl-5-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): 3.8479328
• LogD (pH = 7.4): 3.8479333
• Log P: 3.8479333
• 摩尔折射率: 94.367 cm^3
• 极化性: 35.23441 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: 2.67
• LOG S: -3.98
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5