N-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

• ChemBase编号: 466238
• 分子式: C17H22F3N5O2
• 平均质量: 385.3840896
• 单一同位素质量: 385.17255963
• SMILES: C1(=O)N(CCN1C)c1ccc(NC(=O)N2CCN(CC(F)(F)F)CC2)cc1
• Canonical SMILES: O=C(N1CCN(CC1)CC(F)(F)F)Nc1ccc(cc1)N1CCN(C1=O)C
• InChI: InChI=1S/C17H22F3N5O2/c1-22-6-11-25(16(22)27)14-4-2-13(3-5-14)21-15(26)24-9-7-23(8-10-24)12-17(18,19)20/h2-5H,6-12H2,1H3,(H,21,26)
• InChIKey: WZKHEJBFBPSHMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
• IUPAC传统名: N-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
• 别名: N-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.479032
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1710163
• LogD (pH = 7.4): 1.1710361
• Log P: 1.1710367
• 摩尔折射率: 95.3713 cm^3
• 极化性: 34.697495 Å^3
• 极化表面积: 59.13 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: 3
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.25
• 极化表面积: 59.13 Å^2
• 可自由旋转的化学键: 4