3-[2-(3,4-difluorophenyl)ethyl]-1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine

• ChemBase编号: 829793
• 分子式: C18H22F2N2O3S
• 平均质量: 384.4406864
• 单一同位素质量: 384.13192001
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: Fc1cc(CCC2CCCN(C2)S(=O)(=O)c2c(C)noc2C)ccc1F
• InChI: InChI=1S/C18H22F2N2O3S/c1-12-18(13(2)25-21-12)26(23,24)22-9-3-4-15(11-22)6-5-14-7-8-16(19)17(20)10-14/h7-8,10,15H,3-6,9,11H2,1-2H3
• InChIKey: XQKDODMXVXHKOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2457876
• LogD (pH = 7.4): 3.2457898
• Log P: 3.2457898
• 摩尔折射率: 95.5359 cm^3
• 极化性: 36.28502 Å^3
• 极化表面积: 63.41 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: 5
• 质子供体: 0
• Log P: 4.0
• LOG S: -4.47
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 4