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

• ChemBase编号: 840211
• 分子式: C17H24FN3O2
• 平均质量: 321.3897632
• 单一同位素质量: 321.18525524
• SMILES: N1(C(=O)NCc2cc(F)ccc2)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)C(=O)NCc1cccc(c1)F
• InChI: InChI=1S/C17H24FN3O2/c1-3-4-8-15-16(22)20(2)9-10-21(15)17(23)19-12-13-6-5-7-14(18)11-13/h5-7,11,15H,3-4,8-10,12H2,1-2H3,(H,19,23)
• InChIKey: LDZHFVVHVKLBDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.508982
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1016612
• LogD (pH = 7.4): 2.1016612
• Log P: 2.1016612
• 摩尔折射率: 86.6128 cm^3
• 极化性: 33.09789 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: 2.32
• LOG S: -3.52
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5