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

• ChemBase编号: 718778
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)Cc1noc(c1)C
• Canonical SMILES: O=C1CCC(CN1Cc1noc(c1)C)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H22N2O4/c1-13-7-15(20-25-13)10-21-11-19(2,6-5-18(21)22)9-14-3-4-16-17(8-14)24-12-23-16/h3-4,7-8H,5-6,9-12H2,1-2H3
• InChIKey: NKOMDDMNUZAZEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4032655
• LogD (pH = 7.4): 2.403267
• Log P: 2.403267
• 摩尔折射率: 91.7703 cm^3
• 极化性: 35.372517 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: 2.57
• LOG S: -4.69
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4