1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one

• ChemBase编号: 657508
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)CCN2OCCC2)CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)CCN1CCCO1
• InChI: InChI=1S/C20H28N2O4/c1-20(13-16-4-5-17-18(12-16)25-15-24-17)7-2-8-21(14-20)19(23)6-10-22-9-3-11-26-22/h4-5,12H,2-3,6-11,13-15H2,1H3
• InChIKey: KHWNKKNICTZMGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
• IUPAC传统名: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-1-(3-isoxazolidin-2-ylpropanoyl)-3-methylpiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8418548
• LogD (pH = 7.4): 1.8420187
• Log P: 1.8420208
• 摩尔折射率: 97.7109 cm^3
• 极化性: 38.71116 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.58
• LOG S: -5.1
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5