6-(pentafluoroethyl)-2-[2-(piperidin-1-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 519695
• 分子式: C18H18F5N3O
• 平均质量: 387.347036
• 单一同位素质量: 387.13700331
• SMILES: c1(C(C(F)(F)F)(F)F)nc([nH]c(=O)c1)c1c(CN2CCCCC2)cccc1
• Canonical SMILES: O=c1cc(nc([nH]1)c1ccccc1CN1CCCCC1)C(C(F)(F)F)(F)F
• InChI: InChI=1S/C18H18F5N3O/c19-17(20,18(21,22)23)14-10-15(27)25-16(24-14)13-7-3-2-6-12(13)11-26-8-4-1-5-9-26/h2-3,6-7,10H,1,4-5,8-9,11H2,(H,24,25,27)
• InChIKey: JYGROQNLYCYNKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(pentafluoroethyl)-2-[2-(piperidin-1-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(pentafluoroethyl)-2-[2-(piperidin-1-ylmethyl)phenyl]-3H-pyrimidin-4-one
• 别名: 6-(pentafluoroethyl)-2-[2-(piperidin-1-ylmethyl)phenyl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 7.720128
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5953838
• LogD (pH = 7.4): 2.1553845
• Log P: 2.4705803
• 摩尔折射率: 91.8935 cm^3
• 极化性: 33.059017 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.41
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4