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

• ChemBase编号: 464131
• 分子式: C20H25ClFN5O2
• 平均质量: 421.8962032
• 单一同位素质量: 421.16808097
• SMILES: N1(C(CC(=O)N(Cc2n(ccn2)CC)C)C(=O)NCC1)Cc1c(F)cccc1Cl
• Canonical SMILES: CCn1ccnc1CN(C(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl)C
• InChI: InChI=1S/C20H25ClFN5O2/c1-3-26-9-7-23-18(26)13-25(2)19(28)11-17-20(29)24-8-10-27(17)12-14-15(21)5-4-6-16(14)22/h4-7,9,17H,3,8,10-13H2,1-2H3,(H,24,29)
• InChIKey: CQFAONZJDRXPQM-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-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylacetamide
• IUPAC传统名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-ethylimidazol-2-yl)methyl]-N-methylacetamide
• 别名: 2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 12.724502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5721964
• LogD (pH = 7.4): 1.1934288
• Log P: 1.2115964
• 摩尔折射率: 109.141 cm^3
• 极化性: 41.73994 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 2.24
• LOG S: -2.01
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6