6-[1-(4-chloro-2-fluorobenzoyl)piperidin-4-yl]-2-methylpyrimidin-4-ol

• ChemBase编号: 655947
• 分子式: C17H17ClFN3O2
• 平均质量: 349.7871832
• 单一同位素质量: 349.0993327
• SMILES: c1(C(=O)N2CCC(c3nc(nc(c3)O)C)CC2)c(cc(cc1)Cl)F
• Canonical SMILES: Clc1ccc(c(c1)F)C(=O)N1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C17H17ClFN3O2/c1-10-20-15(9-16(23)21-10)11-4-6-22(7-5-11)17(24)13-3-2-12(18)8-14(13)19/h2-3,8-9,11H,4-7H2,1H3,(H,20,21,23)
• InChIKey: SMZUNDJGURCXGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.000986
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2804139
• LogD (pH = 7.4): 3.280415
• Log P: 3.2804258
• 摩尔折射率: 89.9218 cm^3
• 极化性: 33.455162 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: -0.13
• LOG S: -2.95
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2