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

• ChemBase编号: 817472
• 分子式: C22H25ClFN3O3
• 平均质量: 433.9036032
• 单一同位素质量: 433.15684758
• SMILES: C(C1N(Cc2cc(c(cc2)Cl)F)CCNC1=O)C(=O)N(CCOc1ccccc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCOc1ccccc1)C)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C22H25ClFN3O3/c1-26(11-12-30-17-5-3-2-4-6-17)21(28)14-20-22(29)25-9-10-27(20)15-16-7-8-18(23)19(24)13-16/h2-8,13,20H,9-12,14-15H2,1H3,(H,25,29)
• InChIKey: YRZZKAHHNXNDTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(2-phenoxyethyl)acetamide
• IUPAC传统名: 2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(2-phenoxyethyl)acetamide
• 别名: 2-[1-(4-chloro-3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(2-phenoxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.655567
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4514794
• LogD (pH = 7.4): 2.5938265
• Log P: 2.5959926
• 摩尔折射率: 113.1535 cm^3
• 极化性: 43.825466 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.5
• LOG S: -2.16
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8