2-(2H-1,3-benzodioxol-5-yl)-1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 330632
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1cc(O)nc(n1)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21N3O4/c1-12-20-15(10-18(23)21-12)14-4-6-22(7-5-14)19(24)9-13-2-3-16-17(8-13)26-11-25-16/h2-3,8,10,14H,4-7,9,11H2,1H3,(H,20,21,23)
• InChIKey: WOFXNHWUYUZZAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]ethanone
• 别名: 6-[1-(1,3-benzodioxol-5-ylacetyl)-4-piperidinyl]-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.000986
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3328416
• LogD (pH = 7.4): 2.3328426
• Log P: 2.3328536
• 摩尔折射率: 94.7189 cm^3
• 极化性: 36.37373 Å^3
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.47
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 3