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

• ChemBase编号: 487520
• 分子式: C16H21ClFN3O3
• 平均质量: 357.8076432
• 单一同位素质量: 357.12554745
• SMILES: N1(C(CC(=O)N(CCO)C)C(=O)NCC1)Cc1c(F)cccc1Cl
• Canonical SMILES: OCCN(C(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl)C
• InChI: InChI=1S/C16H21ClFN3O3/c1-20(7-8-22)15(23)9-14-16(24)19-5-6-21(14)10-11-12(17)3-2-4-13(11)18/h2-4,14,22H,5-10H2,1H3,(H,19,24)
• InChIKey: MDBZLCPRXQOMRW-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-(2-hydroxyethyl)-N-methylacetamide
• IUPAC传统名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-hydroxyethyl)-N-methylacetamide
• 别名: 2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-(2-hydroxyethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 12.751001
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1575086
• LogD (pH = 7.4): 0.26035085
• Log P: 0.26184085
• 摩尔折射率: 88.8936 cm^3
• 极化性: 34.23932 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.87
• LOG S: -2.38
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6