6-[1-(2,3-difluoro-6-methoxybenzoyl)piperidin-4-yl]-2-methylpyrimidin-4-ol

• ChemBase编号: 795586
• 分子式: C18H19F2N3O3
• 平均质量: 363.3585664
• 单一同位素质量: 363.13944792
• SMILES: c1(C(=O)N2CCC(c3nc(nc(c3)O)C)CC2)c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1C(=O)N1CCC(CC1)c1cc(O)nc(n1)C)F)F
• InChI: InChI=1S/C18H19F2N3O3/c1-10-21-13(9-15(24)22-10)11-5-7-23(8-6-11)18(25)16-14(26-2)4-3-12(19)17(16)20/h3-4,9,11H,5-8H2,1-2H3,(H,21,22,24)
• InChIKey: BCAXEJOBHKESKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(2,3-difluoro-6-methoxybenzoyl)piperidin-4-yl]-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-[1-(2,3-difluoro-6-methoxybenzoyl)piperidin-4-yl]-2-methylpyrimidin-4-ol
• 别名: 6-[1-(2,3-difluoro-6-methoxybenzoyl)-4-piperidinyl]-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.000986
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6671124
• LogD (pH = 7.4): 2.6671133
• Log P: 2.6671243
• 摩尔折射率: 91.7966 cm^3
• 极化性: 33.831722 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.25
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 3