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

• ChemBase编号: 667603
• 分子式: C20H25ClFN5O2
• 平均质量: 421.8962032
• 单一同位素质量: 421.16808097
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCn1c(ncc1)C)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1Cl)F)NCCCn1ccnc1C
• InChI: InChI=1S/C20H25ClFN5O2/c1-14-23-6-9-26(14)8-2-5-24-19(28)12-18-20(29)25-7-10-27(18)13-15-3-4-16(22)11-17(15)21/h3-4,6,9,11,18H,2,5,7-8,10,12-13H2,1H3,(H,24,28)(H,25,29)
• InChIKey: BXKVECJFERTKLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.743988
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.32078832
• LogD (pH = 7.4): 0.5713946
• Log P: 0.8182182
• 摩尔折射率: 108.9512 cm^3
• 极化性: 41.74484 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.42
• LOG S: -2.51
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8