2-{4-[(3-propoxypiperidin-1-yl)methyl]phenyl}-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 852838
• 分子式: C20H24F3N3O2
• 平均质量: 395.4186696
• 单一同位素质量: 395.18206168
• SMILES: n1c(cc(=O)[nH]c1c1ccc(CN2CC(OCCC)CCC2)cc1)C(F)(F)F
• Canonical SMILES: CCCOC1CCCN(C1)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)C(F)(F)F
• InChI: InChI=1S/C20H24F3N3O2/c1-2-10-28-16-4-3-9-26(13-16)12-14-5-7-15(8-6-14)19-24-17(20(21,22)23)11-18(27)25-19/h5-8,11,16H,2-4,9-10,12-13H2,1H3,(H,24,25,27)
• InChIKey: QTYQSGDCJBPTTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.086158
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47540754
• LogD (pH = 7.4): 2.1719263
• Log P: 2.5794516
• 摩尔折射率: 102.6108 cm^3
• 极化性: 37.773293 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.88
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6