2-(2-chloro-4-fluorophenyl)-N-[(1,4-dimethylpiperazin-2-yl)methyl]acetamide

• ChemBase编号: 322092
• 分子式: C15H21ClFN3O
• 平均质量: 313.7981432
• 单一同位素质量: 313.13571821
• SMILES: N1(C(CN(CC1)C)CNC(=O)Cc1c(cc(cc1)F)Cl)C
• Canonical SMILES: CN1CCN(C(C1)CNC(=O)Cc1ccc(cc1Cl)F)C
• InChI: InChI=1S/C15H21ClFN3O/c1-19-5-6-20(2)13(10-19)9-18-15(21)7-11-3-4-12(17)8-14(11)16/h3-4,8,13H,5-7,9-10H2,1-2H3,(H,18,21)
• InChIKey: SVIQDWPXTKSLON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenyl)-N-[(1,4-dimethylpiperazin-2-yl)methyl]acetamide
• IUPAC传统名: 2-(2-chloro-4-fluorophenyl)-N-[(1,4-dimethylpiperazin-2-yl)methyl]acetamide
• 别名: 2-(2-chloro-4-fluorophenyl)-N-[(1,4-dimethylpiperazin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.957329
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7733507
• LogD (pH = 7.4): 0.99173594
• Log P: 1.7000053
• 摩尔折射率: 82.8451 cm^3
• 极化性: 31.990852 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 0.11
• LOG S: -2.89
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4