3-[2-(2,6-difluorophenyl)ethyl]-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]piperidine

• ChemBase编号: 660770
• 分子式: C19H24F2N2O
• 平均质量: 334.4034664
• 单一同位素质量: 334.18566984
• SMILES: c1(onc(c1)CC)CN1CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: CCc1noc(c1)CN1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C19H24F2N2O/c1-2-15-11-16(24-22-15)13-23-10-4-5-14(12-23)8-9-17-18(20)6-3-7-19(17)21/h3,6-7,11,14H,2,4-5,8-10,12-13H2,1H3
• InChIKey: WRUIDCFNKKZENE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,6-difluorophenyl)ethyl]-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]piperidine
• IUPAC传统名: 3-[2-(2,6-difluorophenyl)ethyl]-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]piperidine
• 别名: 3-[2-(2,6-difluorophenyl)ethyl]-1-[(3-ethyl-5-isoxazolyl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8751209
• LogD (pH = 7.4): 3.648615
• Log P: 4.554779
• 摩尔折射率: 91.482 cm^3
• 极化性: 34.301544 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.22
• LOG S: -4.23
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 6