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

• ChemBase编号: 748812
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: C1(=O)N(C2CCN(CC2)Cc2ccc(OCC(CN(C)C)O)cc2)CCO1
• Canonical SMILES: OC(CN(C)C)COc1ccc(cc1)CN1CCC(CC1)N1CCOC1=O
• InChI: InChI=1S/C20H31N3O4/c1-21(2)14-18(24)15-27-19-5-3-16(4-6-19)13-22-9-7-17(8-10-22)23-11-12-26-20(23)25/h3-6,17-18,24H,7-15H2,1-2H3
• InChIKey: UVYDWNRWFLVZLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.080269
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.703991
• LogD (pH = 7.4): -1.227952
• Log P: 0.8467476
• 摩尔折射率: 104.4224 cm^3
• 极化性: 40.907345 Å^3
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.87
• LOG S: -1.69
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 8