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

• ChemBase编号: 353558
• 分子式: C19H22F2N2O2
• 平均质量: 348.3869864
• 单一同位素质量: 348.16493439
• SMILES: c1(C(=O)N2CC(CCc3c(cc(cc3)F)F)CCC2)c(onc1C)C
• Canonical SMILES: Fc1ccc(c(c1)F)CCC1CCCN(C1)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C19H22F2N2O2/c1-12-18(13(2)25-22-12)19(24)23-9-3-4-14(11-23)5-6-15-7-8-16(20)10-17(15)21/h7-8,10,14H,3-6,9,11H2,1-2H3
• InChIKey: VJVNEDOTHFQMRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.49039
• LogD (pH = 7.4): 3.4903991
• Log P: 3.4903994
• 摩尔折射率: 92.4564 cm^3
• 极化性: 33.7786 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: 3.59
• LOG S: -5.4
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4