1-[1-(2,3-difluoro-4-methoxybenzoyl)piperidin-4-yl]piperidin-3-ol

• ChemBase编号: 745778
• 分子式: C18H24F2N2O3
• 平均质量: 354.3915664
• 单一同位素质量: 354.17549908
• SMILES: c1(C(=O)N2CCC(N3CC(O)CCC3)CC2)c(c(c(cc1)OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)C(=O)N1CCC(CC1)N1CCCC(C1)O
• InChI: InChI=1S/C18H24F2N2O3/c1-25-15-5-4-14(16(19)17(15)20)18(24)21-9-6-12(7-10-21)22-8-2-3-13(23)11-22/h4-5,12-13,23H,2-3,6-11H2,1H3
• InChIKey: RDXNCJLLXJZAIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,3-difluoro-4-methoxybenzoyl)piperidin-4-yl]piperidin-3-ol
• IUPAC传统名: 1-[1-(2,3-difluoro-4-methoxybenzoyl)piperidin-4-yl]piperidin-3-ol
• 别名: 1'-(2,3-difluoro-4-methoxybenzoyl)-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.885957
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0484643
• LogD (pH = 7.4): -0.50647956
• Log P: 1.2012395
• 摩尔折射率: 90.7804 cm^3
• 极化性: 34.224426 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.55
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3