N-[4-(3-methoxyphenyl)phenyl]-1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidine-3-carboxamide

• ChemBase编号: 720276
• 分子式: C24H27N3O5
• 平均质量: 437.48828
• 单一同位素质量: 437.19507098
• SMILES: C1(=O)N(CC(=O)N2CC(C(=O)Nc3ccc(c4cc(OC)ccc4)cc3)CCC2)CCO1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C24H27N3O5/c1-31-21-6-2-4-18(14-21)17-7-9-20(10-8-17)25-23(29)19-5-3-11-26(15-19)22(28)16-27-12-13-32-24(27)30/h2,4,6-10,14,19H,3,5,11-13,15-16H2,1H3,(H,25,29)
• InChIKey: GIJVVKBQKJIHCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-methoxyphenyl)phenyl]-1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidine-3-carboxamide
• IUPAC传统名: N-[4-(3-methoxyphenyl)phenyl]-1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidine-3-carboxamide
• 别名: N-(3'-methoxy-4-biphenylyl)-1-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.922105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.136097
• LogD (pH = 7.4): 2.1360967
• Log P: 2.136097
• 摩尔折射率: 119.7187 cm^3
• 极化性: 46.89746 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.36
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5