3-(1,2-oxazolidin-2-yl)-1-[3-(4-phenylbenzoyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 480730
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: N1(C(=O)CCN2OCCC2)CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1)CCN1CCCO1
• InChI: InChI=1S/C24H28N2O3/c27-23(13-16-26-15-5-17-29-26)25-14-4-8-22(18-25)24(28)21-11-9-20(10-12-21)19-6-2-1-3-7-19/h1-3,6-7,9-12,22H,4-5,8,13-18H2
• InChIKey: QEBQYZDRKNEXJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-oxazolidin-2-yl)-1-[3-(4-phenylbenzoyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(1,2-oxazolidin-2-yl)-1-[3-(4-phenylbenzoyl)piperidin-1-yl]propan-1-one
• 别名: 4-biphenylyl{1-[3-(2-isoxazolidinyl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.3874
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.677524
• LogD (pH = 7.4): 2.677557
• Log P: 2.6775575
• 摩尔折射率: 113.4175 cm^3
• 极化性: 45.413074 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 4.1
• LOG S: -2.82
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6