2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-(2-hydroxyethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 341573
• 分子式: C17H25FN2O2
• 平均质量: 308.3910032
• 单一同位素质量: 308.19000627
• SMILES: C(=O)(C(c1c(F)cccc1)N(C)C)N1CCC(CC1)CCO
• Canonical SMILES: OCCC1CCN(CC1)C(=O)C(c1ccccc1F)N(C)C
• InChI: InChI=1S/C17H25FN2O2/c1-19(2)16(14-5-3-4-6-15(14)18)17(22)20-10-7-13(8-11-20)9-12-21/h3-6,13,16,21H,7-12H2,1-2H3
• InChIKey: IUCKOIVTVDFGCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-(2-hydroxyethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-(2-hydroxyethyl)piperidin-1-yl]ethanone
• 别名: 2-{1-[(dimethylamino)(2-fluorophenyl)acetyl]-4-piperidinyl}ethanol

理论计算性质

JChem

• Acid pKa: 17.086569
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.66058445
• LogD (pH = 7.4): 1.4989771
• Log P: 1.5329689
• 摩尔折射率: 85.4829 cm^3
• 极化性: 32.86929 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 1.84
• LOG S: -3.02
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5