2-{2-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 590692
• 分子式: C19H26F2N2O2
• 平均质量: 352.4187464
• 单一同位素质量: 352.19623452
• SMILES: C1(CCN(Cc2c(OCC(=O)N3CCCCC3)cccc2)CC1)(F)F
• Canonical SMILES: O=C(N1CCCCC1)COc1ccccc1CN1CCC(CC1)(F)F
• InChI: InChI=1S/C19H26F2N2O2/c20-19(21)8-12-22(13-9-19)14-16-6-2-3-7-17(16)25-15-18(24)23-10-4-1-5-11-23/h2-3,6-7H,1,4-5,8-15H2
• InChIKey: BGKKQISAZWUAEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-{2-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}-1-(piperidin-1-yl)ethanone
• 别名: 4,4-difluoro-1-[2-(2-oxo-2-piperidin-1-ylethoxy)benzyl]piperidine

理论计算性质

JChem

• Acid pKa: 16.586203
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.69804657
• LogD (pH = 7.4): 2.3762078
• Log P: 2.7954543
• 摩尔折射率: 92.5087 cm^3
• 极化性: 35.650402 Å^3
• 极化表面积: 32.78 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: 1.43
• LOG S: -2.99
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5