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

• ChemBase编号: 756488
• 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(CCc3cc(OC)ccc3)CCC2)CCO1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C19H26N2O4/c1-24-17-6-2-4-15(12-17)7-8-16-5-3-9-20(13-16)18(22)14-21-10-11-25-19(21)23/h2,4,6,12,16H,3,5,7-11,13-14H2,1H3
• InChIKey: ZZYYCVOOJAIJNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-(2-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-1,3-oxazolidin-2-one
• 别名: 3-(2-{3-[2-(3-methoxyphenyl)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: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0638318
• LogD (pH = 7.4): 2.0638318
• Log P: 2.0638318
• 摩尔折射率: 93.9879 cm^3
• 极化性: 36.542385 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.07
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5