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

• ChemBase编号: 467047
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: C1(=O)N(CC(=O)N2CC(Cc3c(C)cccc3)(CO)CCC2)CCO1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CN1CCOC1=O)Cc1ccccc1C
• InChI: InChI=1S/C19H26N2O4/c1-15-5-2-3-6-16(15)11-19(14-22)7-4-8-21(13-19)17(23)12-20-9-10-25-18(20)24/h2-3,5-6,22H,4,7-14H2,1H3
• InChIKey: AXLNLUVEAWDLHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.059411
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3875855
• LogD (pH = 7.4): 1.3875855
• Log P: 1.3875855
• 摩尔折射率: 94.1377 cm^3
• 极化性: 36.486256 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 1.41
• LOG S: -2.42
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5