1-[2-(3-fluorophenyl)piperidin-1-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one

• ChemBase编号: 711567
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: N1(C(=O)CCc2c(nc(nc2C)O)C)C(c2cc(F)ccc2)CCCC1
• Canonical SMILES: Fc1cccc(c1)C1CCCCN1C(=O)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C20H24FN3O2/c1-13-17(14(2)23-20(26)22-13)9-10-19(25)24-11-4-3-8-18(24)15-6-5-7-16(21)12-15/h5-7,12,18H,3-4,8-11H2,1-2H3,(H,22,23,26)
• InChIKey: OEIUCTCFJZUNMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)piperidin-1-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one
• IUPAC传统名: 1-[2-(3-fluorophenyl)piperidin-1-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one
• 别名: 5-{3-[2-(3-fluorophenyl)-1-piperidinyl]-3-oxopropyl}-4,6-dimethyl-2-pyrimidinol

理论计算性质

JChem

• Acid pKa: 13.365724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1877244
• LogD (pH = 7.4): 3.1877306
• Log P: 3.1877313
• 摩尔折射率: 97.9976 cm^3
• 极化性: 37.157272 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.1
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4