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

• ChemBase编号: 628555
• 分子式: C16H21ClFN3O2
• 平均质量: 341.8082432
• 单一同位素质量: 341.13063283
• SMILES: N1(C(=O)Nc2cc(c(cc2)F)Cl)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)C(=O)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C16H21ClFN3O2/c1-3-4-5-14-15(22)20(2)8-9-21(14)16(23)19-11-6-7-13(18)12(17)10-11/h6-7,10,14H,3-5,8-9H2,1-2H3,(H,19,23)
• InChIKey: OGGOJSPEQMJXIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.314528
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9988012
• LogD (pH = 7.4): 2.9988008
• Log P: 2.9988012
• 摩尔折射率: 88.3634 cm^3
• 极化性: 33.20813 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.43
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4