4-[3-(1,2-oxazolidine-2-carbonyl)phenoxy]-1-(2-phenylethyl)piperidine

• ChemBase编号: 659648
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C(=O)(N1OCCC1)c1cc(OC2CCN(CC2)CCc2ccccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)CCc1ccccc1)N1CCCO1
• InChI: InChI=1S/C23H28N2O3/c26-23(25-13-5-17-27-25)20-8-4-9-22(18-20)28-21-11-15-24(16-12-21)14-10-19-6-2-1-3-7-19/h1-4,6-9,18,21H,5,10-17H2
• InChIKey: YNEXJGXUILPWLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1,2-oxazolidine-2-carbonyl)phenoxy]-1-(2-phenylethyl)piperidine
• IUPAC传统名: 4-[3-(1,2-oxazolidine-2-carbonyl)phenoxy]-1-(2-phenylethyl)piperidine
• 别名: 4-[3-(2-isoxazolidinylcarbonyl)phenoxy]-1-(2-phenylethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.10022728
• LogD (pH = 7.4): 1.7724867
• Log P: 3.1930451
• 摩尔折射率: 110.4583 cm^3
• 极化性: 42.527515 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.63
• LOG S: -3.83
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6