5-{4-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}-1-azabicyclo[3.2.1]octane

• ChemBase编号: 407102
• 分子式: C19H26F2N2O
• 平均质量: 336.4193464
• 单一同位素质量: 336.2013199
• SMILES: C1(CCN(CC1)Cc1ccc(OC23CN(CC2)CCC3)cc1)(F)F
• Canonical SMILES: FC1(F)CCN(CC1)Cc1ccc(cc1)OC12CCCN(C2)CC1
• InChI: InChI=1S/C19H26F2N2O/c20-19(21)8-12-22(13-9-19)14-16-2-4-17(5-3-16)24-18-6-1-10-23(15-18)11-7-18/h2-5H,1,6-15H2
• InChIKey: BWODIDLUCHAZMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}-1-azabicyclo[3.2.1]octane
• IUPAC传统名: 5-{4-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}-1-azabicyclo[3.2.1]octane
• 别名: 5-{4-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}-1-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5679593
• LogD (pH = 7.4): 0.2700759
• Log P: 3.123108
• 摩尔折射率: 90.6828 cm^3
• 极化性: 35.198414 Å^3
• 极化表面积: 15.71 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: 1.83
• LOG S: -2.21
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4