2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]acetamide

• ChemBase编号: 562144
• 分子式: C19H23ClFN5O2
• 平均质量: 407.8696232
• 单一同位素质量: 407.1524309
• SMILES: N1(C(CC(=O)N(Cc2nc(c[nH]2)C)C)C(=O)NCC1)Cc1c(Cl)cccc1F
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl)C
• InChI: InChI=1S/C19H23ClFN5O2/c1-12-9-23-17(24-12)11-25(2)18(27)8-16-19(28)22-6-7-26(16)10-13-14(20)4-3-5-15(13)21/h3-5,9,16H,6-8,10-11H2,1-2H3,(H,22,28)(H,23,24)
• InChIKey: QKKLXMUSTMGYHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]acetamide
• 别名: 2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.665672
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.028118225
• LogD (pH = 7.4): 0.74175096
• Log P: 0.7624826
• 摩尔折射率: 104.0872 cm^3
• 极化性: 39.91602 Å^3
• 极化表面积: 81.33 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: 4
• 质子供体: 2
• Log P: 1.96
• LOG S: -1.96
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6