1-(2-cyclohexylethyl)-3-hydroxy-3-({[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino}methyl)piperidin-2-one

• ChemBase编号: 581670
• 分子式: C19H33N3O4
• 平均质量: 367.48302
• 单一同位素质量: 367.24710655
• SMILES: C1(=O)C(O)(CNCCN2C(=O)OCC2)CCCN1CCC1CCCCC1
• Canonical SMILES: O=C1OCCN1CCNCC1(O)CCCN(C1=O)CCC1CCCCC1
• InChI: InChI=1S/C19H33N3O4/c23-17-19(25,15-20-9-12-22-13-14-26-18(22)24)8-4-10-21(17)11-7-16-5-2-1-3-6-16/h16,20,25H,1-15H2
• InChIKey: QVOXITSZHPPUMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclohexylethyl)-3-hydroxy-3-({[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-(2-cyclohexylethyl)-3-hydroxy-3-({[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino}methyl)piperidin-2-one
• 别名: 1-(2-cyclohexylethyl)-3-hydroxy-3-({[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.452605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7545524
• LogD (pH = 7.4): -0.108744964
• Log P: 1.1033273
• 摩尔折射率: 98.3048 cm^3
• 极化性: 38.83096 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.4
• LOG S: -3.08
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 8