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

• ChemBase编号: 408511
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)Cc1noc(c1)C1CC1
• Canonical SMILES: O=C1CCC(CN1Cc1noc(c1)C1CC1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H24N2O4/c1-21(10-14-2-5-17-19(8-14)26-13-25-17)7-6-20(24)23(12-21)11-16-9-18(27-22-16)15-3-4-15/h2,5,8-9,15H,3-4,6-7,10-13H2,1H3
• InChIKey: BHONDGSGXGCHAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-5-methylpiperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-5-methylpiperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-1-[(5-cyclopropylisoxazol-3-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): 2.8270352
• LogD (pH = 7.4): 2.8270361
• Log P: 2.8270364
• 摩尔折射率: 98.9637 cm^3
• 极化性: 38.32201 Å^3
• 极化表面积: 64.8 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: 3.16
• LOG S: -5.56
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5