6-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 510525
• 分子式: C18H18F3N3O3
• 平均质量: 381.3490296
• 单一同位素质量: 381.13002611
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=c1cc(CN2CCCC(C2)C(=O)c2cccc(c2)C(F)(F)F)[nH]c(=O)[nH]1
• InChI: InChI=1S/C18H18F3N3O3/c19-18(20,21)13-5-1-3-11(7-13)16(26)12-4-2-6-24(9-12)10-14-8-15(25)23-17(27)22-14/h1,3,5,7-8,12H,2,4,6,9-10H2,(H2,22,23,25,27)
• InChIKey: YKANZIQTXIFJQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.689689
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.45445907
• LogD (pH = 7.4): 1.7476296
• Log P: 1.8697239
• 摩尔折射率: 93.0776 cm^3
• 极化性: 34.075783 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: 2.98
• LOG S: -4.53
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 4