1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-3-(1,2-oxazolidin-2-yl)propan-1-one

• ChemBase编号: 580303
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)CCN2OCCC2)CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)CCN1CCCO1
• InChI: InChI=1S/C20H30N2O3/c1-24-19-7-2-5-17(15-19)8-9-18-6-3-11-21(16-18)20(23)10-13-22-12-4-14-25-22/h2,5,7,15,18H,3-4,6,8-14,16H2,1H3
• InChIKey: FNWYECVIQFSCSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-3-(1,2-oxazolidin-2-yl)propan-1-one
• IUPAC传统名: 1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-3-(1,2-oxazolidin-2-yl)propan-1-one
• 别名: 1-[3-(2-isoxazolidinyl)propanoyl]-3-[2-(3-methoxyphenyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.127518
• LogD (pH = 7.4): 2.1276817
• Log P: 2.1276839
• 摩尔折射率: 98.6101 cm^3
• 极化性: 38.678307 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.26
• LOG S: -2.05
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6