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

• ChemBase编号: 581893
• 分子式: C22H25ClFN3O2
• 平均质量: 417.9042032
• 单一同位素质量: 417.16193296
• SMILES: N1(C(CC(=O)N(CCc2ccccc2)C)C(=O)NCC1)Cc1c(Cl)cccc1F
• Canonical SMILES: CN(C(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl)CCc1ccccc1
• InChI: InChI=1S/C22H25ClFN3O2/c1-26(12-10-16-6-3-2-4-7-16)21(28)14-20-22(29)25-11-13-27(20)15-17-18(23)8-5-9-19(17)24/h2-9,20H,10-15H2,1H3,(H,25,29)
• InChIKey: UFONWIKMRYPYEX-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-(2-phenylethyl)acetamide
• IUPAC传统名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(2-phenylethyl)acetamide
• 别名: 2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.892846
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8607464
• LogD (pH = 7.4): 2.9635897
• Log P: 2.9650772
• 摩尔折射率: 111.9689 cm^3
• 极化性: 43.100075 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 4.24
• LOG S: -2.59
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7