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

• ChemBase编号: 431493
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: C1(=O)N(CC(=O)N2CC(c3cc(ccc3)C)CCC2)CCO1
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C17H22N2O3/c1-13-4-2-5-14(10-13)15-6-3-7-18(11-15)16(20)12-19-8-9-22-17(19)21/h2,4-5,10,15H,3,6-9,11-12H2,1H3
• InChIKey: SPUKAQKGDXVUJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.382563
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8457872
• LogD (pH = 7.4): 1.8457872
• Log P: 1.8457872
• 摩尔折射率: 83.3639 cm^3
• 极化性: 32.170105 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.5
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3