2-butyl-N-(4-ethoxy-2-fluorophenyl)-4-methyl-3-oxopiperazine-1-carboxamide

• ChemBase编号: 723906
• 分子式: C18H26FN3O3
• 平均质量: 351.4157432
• 单一同位素质量: 351.19581993
• SMILES: N1(C(=O)Nc2c(cc(cc2)OCC)F)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)Nc1ccc(cc1F)OCC
• InChI: InChI=1S/C18H26FN3O3/c1-4-6-7-16-17(23)21(3)10-11-22(16)18(24)20-15-9-8-13(25-5-2)12-14(15)19/h8-9,12,16H,4-7,10-11H2,1-3H3,(H,20,24)
• InChIKey: GIQFOTHJPZJKOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-N-(4-ethoxy-2-fluorophenyl)-4-methyl-3-oxopiperazine-1-carboxamide
• IUPAC传统名: 2-butyl-N-(4-ethoxy-2-fluorophenyl)-4-methyl-3-oxopiperazine-1-carboxamide
• 别名: 2-butyl-N-(4-ethoxy-2-fluorophenyl)-4-methyl-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.57934
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5938928
• LogD (pH = 7.4): 2.5938659
• Log P: 2.5938933
• 摩尔折射率: 94.7704 cm^3
• 极化性: 35.631958 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.74
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6