N-(2-chloro-4-fluoro-5-methylphenyl)-4-ethyl-2-methyl-3-oxopiperazine-1-carboxamide

• ChemBase编号: 641400
• 分子式: C15H19ClFN3O2
• 平均质量: 327.7816632
• 单一同位素质量: 327.11498276
• SMILES: N1(C(=O)Nc2c(cc(c(c2)C)F)Cl)C(C(=O)N(CC1)CC)C
• Canonical SMILES: CC1N(CCN(C1=O)CC)C(=O)Nc1cc(C)c(cc1Cl)F
• InChI: InChI=1S/C15H19ClFN3O2/c1-4-19-5-6-20(10(3)14(19)21)15(22)18-13-7-9(2)12(17)8-11(13)16/h7-8,10H,4-6H2,1-3H3,(H,18,22)
• InChIKey: ZDKMBSIVCYSEKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-4-fluoro-5-methylphenyl)-4-ethyl-2-methyl-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-(2-chloro-4-fluoro-5-methylphenyl)-4-ethyl-2-methyl-3-oxopiperazine-1-carboxamide
• 别名: N-(2-chloro-4-fluoro-5-methylphenyl)-4-ethyl-2-methyl-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.15672
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4573708
• LogD (pH = 7.4): 2.4573636
• Log P: 2.4573708
• 摩尔折射率: 84.4272 cm^3
• 极化性: 31.298521 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.9
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2