5-(2H-1,3-benzodioxol-5-ylmethyl)-1-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}-5-methylpiperidin-2-one

• ChemBase编号: 424271
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: n1c(noc1CO)CCN1C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: OCc1onc(n1)CCN1CC(C)(CCC1=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H23N3O5/c1-19(9-13-2-3-14-15(8-13)26-12-25-14)6-4-18(24)22(11-19)7-5-16-20-17(10-23)27-21-16/h2-3,8,23H,4-7,9-12H2,1H3
• InChIKey: ASCHRMYCIBCNDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 97.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.819641
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.78624
• LogD (pH = 7.4): 1.7862386
• Log P: 1.7862402
• 摩尔折射率: 96.6699 cm^3
• 极化性: 37.095833 Å^3

Provided by Chembridge

• 极化表面积: 97.92 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.66