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

• ChemBase编号: 609499
• 分子式: C21H24F3N3O
• 平均质量: 391.4299696
• 单一同位素质量: 391.18714706
• SMILES: n1c([nH]c(=O)cc1C1CCC1)c1cc(CN2CC(C(F)(F)F)CCC2)ccc1
• Canonical SMILES: O=c1[nH]c(nc(c1)C1CCC1)c1cccc(c1)CN1CCCC(C1)C(F)(F)F
• InChI: InChI=1S/C21H24F3N3O/c22-21(23,24)17-8-3-9-27(13-17)12-14-4-1-7-16(10-14)20-25-18(11-19(28)26-20)15-5-2-6-15/h1,4,7,10-11,15,17H,2-3,5-6,8-9,12-13H2,(H,25,26,28)
• InChIKey: FKXHHLBTZFHYRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.459178
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5037696
• LogD (pH = 7.4): 3.2178485
• Log P: 3.4748943
• 摩尔折射率: 103.5709 cm^3
• 极化性: 38.145405 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: 3.27
• LOG S: -4.84
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4