3-[2-(2,6-difluorophenyl)ethyl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidine

• ChemBase编号: 525687
• 分子式: C18H22F2N2O
• 平均质量: 320.3768864
• 单一同位素质量: 320.17001977
• SMILES: n1c(coc1C)CN1CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: Cc1occ(n1)CN1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C18H22F2N2O/c1-13-21-15(12-23-13)11-22-9-3-4-14(10-22)7-8-16-17(19)5-2-6-18(16)20/h2,5-6,12,14H,3-4,7-11H2,1H3
• InChIKey: RLBJXRUTMMTDSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,6-difluorophenyl)ethyl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidine
• IUPAC传统名: 3-[2-(2,6-difluorophenyl)ethyl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidine
• 别名: 3-[2-(2,6-difluorophenyl)ethyl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5192492
• LogD (pH = 7.4): 3.1858914
• Log P: 3.5847547
• 摩尔折射率: 85.572 cm^3
• 极化性: 32.468475 Å^3
• 极化表面积: 29.27 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: 3.32
• LOG S: -3.36
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5