3-hydroxy-3-({[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino}methyl)-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one

• ChemBase编号: 628456
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(O)CNCCN1C(=O)OCC1
• Canonical SMILES: O=C1OCCN1CCNCC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H31N3O4/c1-16(2)18-6-4-17(5-7-18)14-24-10-3-8-21(27,19(24)25)15-22-9-11-23-12-13-28-20(23)26/h4-7,16,22,27H,3,8-15H2,1-2H3
• InChIKey: YHFNOVKQMGNEDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-({[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino}methyl)-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-[(4-isopropylphenyl)methyl]-3-({[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino}methyl)piperidin-2-one
• 别名: 3-hydroxy-1-(4-isopropylbenzyl)-3-({[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451072
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2659633
• LogD (pH = 7.4): 0.3798469
• Log P: 1.5919113
• 摩尔折射率: 106.6852 cm^3
• 极化性: 41.684544 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: 1.32
• LOG S: -3.17
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 8