5-(2H-1,3-benzodioxol-5-ylmethyl)-1-[(6-hydroxypyrimidin-4-yl)methyl]-5-methylpiperidin-2-one

• ChemBase编号: 842319
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)Cc1cc(ncn1)O
• Canonical SMILES: O=C1CCC(CN1Cc1ncnc(c1)O)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21N3O4/c1-19(8-13-2-3-15-16(6-13)26-12-25-15)5-4-18(24)22(10-19)9-14-7-17(23)21-11-20-14/h2-3,6-7,11H,4-5,8-10,12H2,1H3,(H,20,21,23)
• InChIKey: JFIVKJKPTUOTNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-[(6-hydroxypyrimidin-4-yl)methyl]-5-methylpiperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-[(6-hydroxypyrimidin-4-yl)methyl]-5-methylpiperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-1-[(6-hydroxypyrimidin-4-yl)methyl]-5-methylpiperidin-2-one

理论计算性质

JChem

• Acid pKa: 11.682317
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.20654
• LogD (pH = 7.4): 2.2065196
• Log P: 2.206542
• 摩尔折射率: 94.1373 cm^3
• 极化性: 36.447662 Å^3
• 极化表面积: 84.78 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: 6
• 质子供体: 1
• Log P: 0.91
• LOG S: -4.31
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 4