1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one

• ChemBase编号: 846719
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(C(=O)CCN2OCCC2)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)CCN1CCCO1)c1ccccc1C
• InChI: InChI=1S/C18H27N3O2/c1-15-6-3-4-7-17(15)19-11-12-21(16(2)14-19)18(22)8-10-20-9-5-13-23-20/h3-4,6-7,16H,5,8-14H2,1-2H3
• InChIKey: CNBSDFCIGKQJRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
• IUPAC传统名: 1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
• 别名: 1-(3-isoxazolidin-2-ylpropanoyl)-2-methyl-4-(2-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7066828
• LogD (pH = 7.4): 1.7152014
• Log P: 1.715311
• 摩尔折射率: 92.2449 cm^3
• 极化性: 35.458973 Å^3
• 极化表面积: 36.02 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: 0
• Log P: 1.35
• LOG S: -2.67
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4