N-[4-(3-methylphenyl)phenyl]-1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 764198
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: C1(=O)OC(CN2CCC(C(=O)Nc3ccc(c4cc(ccc4)C)cc3)CC2)CN1
• Canonical SMILES: O=C1NCC(O1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C23H27N3O3/c1-16-3-2-4-19(13-16)17-5-7-20(8-6-17)25-22(27)18-9-11-26(12-10-18)15-21-14-24-23(28)29-21/h2-8,13,18,21H,9-12,14-15H2,1H3,(H,24,28)(H,25,27)
• InChIKey: DCVSULPSVFAHBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-methylphenyl)phenyl]-1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3-methylphenyl)phenyl]-1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]piperidine-4-carboxamide
• 别名: N-(3'-methylbiphenyl-4-yl)-1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.018576
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5557475
• LogD (pH = 7.4): 2.3150182
• Log P: 3.3876247
• 摩尔折射率: 113.5431 cm^3
• 极化性: 44.622204 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.85
• LOG S: -5.36
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5