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

• ChemBase编号: 332689
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: n1c(noc1C1CC1)CN1C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C1CCC(CN1Cc1noc(n1)C1CC1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H23N3O4/c1-20(9-13-2-5-15-16(8-13)26-12-25-15)7-6-18(24)23(11-20)10-17-21-19(27-22-17)14-3-4-14/h2,5,8,14H,3-4,6-7,9-12H2,1H3
• InChIKey: UDEURILKARMVSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1131058
• LogD (pH = 7.4): 3.113106
• Log P: 3.113106
• 摩尔折射率: 97.6675 cm^3
• 极化性: 37.476856 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: 2.27
• LOG S: -5.14
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5