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

• ChemBase编号: 703166
• 分子式: C17H18F3N3O2
• 平均质量: 353.3389296
• 单一同位素质量: 353.13511149
• SMILES: n1c([nH]c(=O)cc1C1CN(CCC1)C)c1cc(OC(F)(F)F)ccc1
• Canonical SMILES: CN1CCCC(C1)c1cc(=O)[nH]c(n1)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C17H18F3N3O2/c1-23-7-3-5-12(10-23)14-9-15(24)22-16(21-14)11-4-2-6-13(8-11)25-17(18,19)20/h2,4,6,8-9,12H,3,5,7,10H2,1H3,(H,21,22,24)
• InChIKey: PICSXVBPRCIXGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.131525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20460051
• LogD (pH = 7.4): 1.895324
• Log P: 2.3181586
• 摩尔折射率: 84.3313 cm^3
• 极化性: 32.3025 Å^3
• 极化表面积: 53.93 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: 2.75
• LOG S: -4.13
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3