3-(2-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-1,3-oxazolidin-2-one

• ChemBase编号: 794115
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C1(=O)N(CC(=O)N2CC(CCc3c(C)cccc3)CCC2)CCO1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1C)CN1CCOC1=O
• InChI: InChI=1S/C19H26N2O3/c1-15-5-2-3-7-17(15)9-8-16-6-4-10-20(13-16)18(22)14-21-11-12-24-19(21)23/h2-3,5,7,16H,4,6,8-14H2,1H3
• InChIKey: PXZNCMCHMIXJAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.385876
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7349246
• LogD (pH = 7.4): 2.7349246
• Log P: 2.7349246
• 摩尔折射率: 92.5659 cm^3
• 极化性: 35.772335 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.4
• LOG S: -3.02
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5