5-({3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 690005
• 分子式: C18H18F3N3O3
• 平均质量: 381.3490296
• 单一同位素质量: 381.13002611
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CN1CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)C1CCCN(C1)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C18H18F3N3O3/c19-18(20,21)14-5-3-11(4-6-14)15(25)12-2-1-7-24(9-12)10-13-8-22-17(27)23-16(13)26/h3-6,8,12H,1-2,7,9-10H2,(H2,22,23,26,27)
• InChIKey: XZQZHRNEIXGHQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-({3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-({3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.680968
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.51260823
• LogD (pH = 7.4): 1.2294282
• Log P: 1.71408
• 摩尔折射率: 91.8466 cm^3
• 极化性: 34.07564 Å^3
• 极化表面积: 78.51 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: 4
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.46
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 4