3-[2-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-2-oxoethyl]-1,3-oxazolidin-2-one

• ChemBase编号: 734395
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)CN2C(=O)OCC2)C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)CN1CCOC1=O)C
• InChI: InChI=1S/C19H27N3O3/c1-20(2)13-15-6-8-16(9-7-15)17-5-3-4-10-22(17)18(23)14-21-11-12-25-19(21)24/h6-9,17H,3-5,10-14H2,1-2H3
• InChIKey: MGHGWSVKBWNRFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.307835
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5977304
• LogD (pH = 7.4): 0.032520186
• Log P: 1.5592259
• 摩尔折射率: 96.5816 cm^3
• 极化性: 37.444424 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.27
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5