1-(2,6-difluorobenzoyl)-3-[(dimethylamino)methyl]piperidin-3-ol

• ChemBase编号: 640436
• 分子式: C15H20F2N2O2
• 平均质量: 298.3283064
• 单一同位素质量: 298.14928433
• SMILES: C(=O)(c1c(F)cccc1F)N1CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)c1c(F)cccc1F)C
• InChI: InChI=1S/C15H20F2N2O2/c1-18(2)9-15(21)7-4-8-19(10-15)14(20)13-11(16)5-3-6-12(13)17/h3,5-6,21H,4,7-10H2,1-2H3
• InChIKey: MHFRFYFZKYNJTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-difluorobenzoyl)-3-[(dimethylamino)methyl]piperidin-3-ol
• IUPAC传统名: 1-(2,6-difluorobenzoyl)-3-[(dimethylamino)methyl]piperidin-3-ol
• 别名: 1-(2,6-difluorobenzoyl)-3-[(dimethylamino)methyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.022663
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9225174
• LogD (pH = 7.4): -0.32553244
• Log P: 1.2745179
• 摩尔折射率: 76.7748 cm^3
• 极化性: 28.734343 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: -0.75
• LOG S: -2.04
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3