2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(3-methoxyphenyl)methyl]-N-methylacetamide

• ChemBase编号: 379382
• 分子式: C22H25ClFN3O3
• 平均质量: 433.9036032
• 单一同位素质量: 433.15684758
• SMILES: C(C1N(Cc2c(cc(cc2)F)Cl)CCNC1=O)C(=O)N(Cc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)CN(C(=O)CC1C(=O)NCCN1Cc1ccc(cc1Cl)F)C
• InChI: InChI=1S/C22H25ClFN3O3/c1-26(13-15-4-3-5-18(10-15)30-2)21(28)12-20-22(29)25-8-9-27(20)14-16-6-7-17(24)11-19(16)23/h3-7,10-11,20H,8-9,12-14H2,1-2H3,(H,25,29)
• InChIKey: YNPHSZDZNBZAJY-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-methoxyphenyl)methyl]-N-methylacetamide
• IUPAC传统名: 2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
• 别名: 2-[1-(2-chloro-4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-(3-methoxybenzyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 12.718276
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3687563
• LogD (pH = 7.4): 2.516484
• Log P: 2.5187447
• 摩尔折射率: 113.6771 cm^3
• 极化性: 43.802467 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 3.78
• LOG S: -1.41
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6