N-[2-(4-fluorophenyl)ethyl]-2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carboxamide

• ChemBase编号: 600333
• 分子式: C18H26FN3O2
• 平均质量: 335.4163432
• 单一同位素质量: 335.20090531
• SMILES: N1(C(C(=O)N(CC1)CC(C)C)C)C(=O)NCCc1ccc(F)cc1
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)C(=O)NCCc1ccc(cc1)F)C
• InChI: InChI=1S/C18H26FN3O2/c1-13(2)12-21-10-11-22(14(3)17(21)23)18(24)20-9-8-15-4-6-16(19)7-5-15/h4-7,13-14H,8-12H2,1-3H3,(H,20,24)
• InChIKey: YCYYXHJKINOGNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carboxamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-4-isobutyl-2-methyl-3-oxo-1-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.739714
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.222966
• LogD (pH = 7.4): 2.222966
• Log P: 2.222966
• 摩尔折射率: 91.386 cm^3
• 极化性: 34.93354 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.11
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5