N-(2-benzylphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carboxamide

• ChemBase编号: 746706
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: C(=O)(N1CCC(N2C(=O)OCC2)CC1)Nc1c(Cc2ccccc2)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCOC1=O)Nc1ccccc1Cc1ccccc1
• InChI: InChI=1S/C22H25N3O3/c26-21(24-12-10-19(11-13-24)25-14-15-28-22(25)27)23-20-9-5-4-8-18(20)16-17-6-2-1-3-7-17/h1-9,19H,10-16H2,(H,23,26)
• InChIKey: OOAHIEIYAIPTCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-benzylphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(2-benzylphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carboxamide
• 别名: N-(2-benzylphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.349949
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1180234
• LogD (pH = 7.4): 3.118023
• Log P: 3.1180234
• 摩尔折射率: 108.5052 cm^3
• 极化性: 41.03716 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.34
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4