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

• ChemBase编号: 439726
• 分子式: C19H23ClFN5O2
• 平均质量: 407.8696232
• 单一同位素质量: 407.1524309
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1n(ccn1)CC)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: CCn1ccnc1CNC(=O)CC1C(=O)NCCN1Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C19H23ClFN5O2/c1-2-25-7-5-22-17(25)11-24-18(27)10-16-19(28)23-6-8-26(16)12-13-3-4-14(21)9-15(13)20/h3-5,7,9,16H,2,6,8,10-12H2,1H3,(H,23,28)(H,24,27)
• InChIKey: FPDISPDBVMVWRJ-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-[(1-ethyl-1H-imidazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-ethylimidazol-2-yl)methyl]acetamide
• 别名: 2-[1-(2-chloro-4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.1301985
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.32343426
• LogD (pH = 7.4): 0.9691661
• Log P: 0.98792034
• 摩尔折射率: 104.2443 cm^3
• 极化性: 39.911266 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.05
• LOG S: -1.91
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6