3-[2-(2,4-difluorophenyl)ethyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine

• ChemBase编号: 766109
• 分子式: C18H20F2N2O2
• 平均质量: 334.3604064
• 单一同位素质量: 334.14928433
• SMILES: c1(C(=O)N2CC(CCc3c(cc(cc3)F)F)CCC2)noc(c1)C
• Canonical SMILES: Fc1ccc(c(c1)F)CCC1CCCN(C1)C(=O)c1noc(c1)C
• InChI: InChI=1S/C18H20F2N2O2/c1-12-9-17(21-24-12)18(23)22-8-2-3-13(11-22)4-5-14-6-7-15(19)10-16(14)20/h6-7,9-10,13H,2-5,8,11H2,1H3
• InChIKey: KKAJBXCMTYVFNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7448795
• LogD (pH = 7.4): 3.7448795
• Log P: 3.7448795
• 摩尔折射率: 87.4929 cm^3
• 极化性: 32.032547 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: 3.32
• LOG S: -5.31
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4