5-(2H-1,3-benzodioxol-5-ylmethyl)-1-[(dimethyl-1,3-oxazol-4-yl)methyl]-5-methylpiperidin-2-one

• ChemBase编号: 842378
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(nc(oc1C)C)CN1C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C1CCC(CN1Cc1nc(oc1C)C)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H24N2O4/c1-13-16(21-14(2)26-13)10-22-11-20(3,7-6-19(22)23)9-15-4-5-17-18(8-15)25-12-24-17/h4-5,8H,6-7,9-12H2,1-3H3
• InChIKey: TZSQRWXWHOQBMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-[(dimethyl-1,3-oxazol-4-yl)methyl]-5-methylpiperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-[(dimethyl-1,3-oxazol-4-yl)methyl]-5-methylpiperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-1-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-5-methylpiperidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1036432
• LogD (pH = 7.4): 2.1036773
• Log P: 2.1036777
• 摩尔折射率: 95.4784 cm^3
• 极化性: 37.130527 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.66
• LOG S: -5.26
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4