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

• ChemBase编号: 619617
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C(=O)(N1OCCC1)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1)N1CCCO1
• InChI: InChI=1S/C23H28N2O3/c26-23(25-14-4-18-27-25)20-7-9-21(10-8-20)28-22-12-16-24(17-13-22)15-11-19-5-2-1-3-6-19/h1-3,5-10,22H,4,11-18H2
• InChIKey: VUNAQHVTWVFBDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1,2-oxazolidine-2-carbonyl)phenoxy]-1-(2-phenylethyl)piperidine
• IUPAC传统名: 4-[4-(1,2-oxazolidine-2-carbonyl)phenoxy]-1-(2-phenylethyl)piperidine
• 别名: 4-[4-(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): 0.083486274
• LogD (pH = 7.4): 1.7459112
• Log P: 3.1930451
• 摩尔折射率: 110.4583 cm^3
• 极化性: 42.52694 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: -3.85
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6