6-[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]-2-methylpyrimidin-4-ol

• ChemBase编号: 582643
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: C1(C(=O)N2CCC(c3nc(nc(c3)O)C)CC2)Oc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)N1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C19H21N3O4/c1-12-20-14(10-18(23)21-12)13-6-8-22(9-7-13)19(24)17-11-25-15-4-2-3-5-16(15)26-17/h2-5,10,13,17H,6-9,11H2,1H3,(H,20,21,23)
• InChIKey: UNGKZDGSHQRPCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]-2-methylpyrimidin-4-ol
• 别名: 6-[1-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)-4-piperidinyl]-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.9200325
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1328669
• LogD (pH = 7.4): 2.132866
• Log P: 2.1328788
• 摩尔折射率: 94.4317 cm^3
• 极化性: 36.37951 Å^3
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.22
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 2