3-(2-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-2-oxoethyl)-1,3-oxazolidin-2-one

• ChemBase编号: 553590
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: C1(=O)N(CC(=O)N2CC(Nc3cc(c(cc3)C)C)CCC2)CCO1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)C)C)CN1CCOC1=O
• InChI: InChI=1S/C18H25N3O3/c1-13-5-6-15(10-14(13)2)19-16-4-3-7-20(11-16)17(22)12-21-8-9-24-18(21)23/h5-6,10,16,19H,3-4,7-9,11-12H2,1-2H3
• InChIKey: DJUFVMOZLWPIIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.372972
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6472255
• LogD (pH = 7.4): 1.7486687
• Log P: 1.7501291
• 摩尔折射率: 93.1905 cm^3
• 极化性: 35.083477 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.56
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4