3-{1-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]piperidin-4-yl}-1,3-oxazolidin-2-one

• ChemBase编号: 696004
• 分子式: C18H24FN3O3
• 平均质量: 349.3998632
• 单一同位素质量: 349.18016986
• SMILES: C(=O)(C(c1c(F)cccc1)N(C)C)N1CCC(N2C(=O)OCC2)CC1
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)N1CCC(CC1)N1CCOC1=O)C
• InChI: InChI=1S/C18H24FN3O3/c1-20(2)16(14-5-3-4-6-15(14)19)17(23)21-9-7-13(8-10-21)22-11-12-25-18(22)24/h3-6,13,16H,7-12H2,1-2H3
• InChIKey: GBNQASHNAAYZSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]piperidin-4-yl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{1-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]piperidin-4-yl}-1,3-oxazolidin-2-one
• 别名: 3-{1-[(dimethylamino)(2-fluorophenyl)acetyl]-4-piperidinyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.21677628
• LogD (pH = 7.4): 1.0551685
• Log P: 1.0891603
• 摩尔折射率: 91.6395 cm^3
• 极化性: 35.314957 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 1.7
• LOG S: -3.2
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4