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

• ChemBase编号: 726259
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C(=O)(N1CCC(c2nc(nc(c2)O)C)CC1)C1Oc2c(CC1)cccc2
• Canonical SMILES: O=C(C1CCc2c(O1)cccc2)N1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C20H23N3O3/c1-13-21-16(12-19(24)22-13)14-8-10-23(11-9-14)20(25)18-7-6-15-4-2-3-5-17(15)26-18/h2-5,12,14,18H,6-11H2,1H3,(H,21,22,24)
• InChIKey: VYYSOPWJWMXVOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.000976
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9546032
• LogD (pH = 7.4): 2.9546044
• Log P: 2.954615
• 摩尔折射率: 97.8481 cm^3
• 极化性: 37.512726 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.86
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 2