1-{1-[2-(difluoromethoxy)benzoyl]piperidin-4-yl}piperidin-4-ol

• ChemBase编号: 408294
• 分子式: C18H24F2N2O3
• 平均质量: 354.3915664
• 单一同位素质量: 354.17549908
• SMILES: C(=O)(c1c(OC(F)F)cccc1)N1CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)c1ccccc1OC(F)F
• InChI: InChI=1S/C18H24F2N2O3/c19-18(20)25-16-4-2-1-3-15(16)17(24)22-9-5-13(6-10-22)21-11-7-14(23)8-12-21/h1-4,13-14,18,23H,5-12H2
• InChIKey: NGFYITOPALRIAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(difluoromethoxy)benzoyl]piperidin-4-yl}piperidin-4-ol
• IUPAC传统名: 1-{1-[2-(difluoromethoxy)benzoyl]piperidin-4-yl}piperidin-4-ol
• 别名: 1'-[2-(difluoromethoxy)benzoyl]-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8226656
• LogD (pH = 7.4): -0.23581333
• Log P: 1.385191
• 摩尔折射率: 90.5773 cm^3
• 极化性: 34.29118 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.33
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4