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

• ChemBase编号: 562971
• 分子式: C20H25FN2O2
• 平均质量: 344.4231032
• 单一同位素质量: 344.19000627
• SMILES: c1(C(=O)N2CC(CCc3ccc(F)cc3)CCC2)cc(no1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C20H25FN2O2/c1-14(2)18-12-19(25-22-18)20(24)23-11-3-4-16(13-23)6-5-15-7-9-17(21)10-8-15/h7-10,12,14,16H,3-6,11,13H2,1-2H3
• InChIKey: ATRAIXQQONBWLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.311659
• LogD (pH = 7.4): 4.3116593
• Log P: 4.3116593
• 摩尔折射率: 96.1692 cm^3
• 极化性: 35.953354 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: 2.96
• LOG S: -4.24
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5