6-(1-methylpiperidin-3-yl)-2-[2-(trifluoromethyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 829912
• 分子式: C17H18F3N3O
• 平均质量: 337.3395296
• 单一同位素质量: 337.14019687
• SMILES: c1(nc(cc(=O)[nH]1)C1CN(CCC1)C)c1c(C(F)(F)F)cccc1
• Canonical SMILES: CN1CCCC(C1)c1cc(=O)[nH]c(n1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H18F3N3O/c1-23-8-4-5-11(10-23)14-9-15(24)22-16(21-14)12-6-2-3-7-13(12)17(18,19)20/h2-3,6-7,9,11H,4-5,8,10H2,1H3,(H,21,22,24)
• InChIKey: UYHPOVCWRXGCMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.103298
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.33282354
• LogD (pH = 7.4): 1.3593698
• Log P: 1.7734194
• 摩尔折射率: 87.2347 cm^3
• 极化性: 31.54651 Å^3
• 极化表面积: 44.7 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: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.81
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2