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

• ChemBase编号: 353407
• 分子式: C23H27ClFN3O3
• 平均质量: 447.9301832
• 单一同位素质量: 447.17249764
• SMILES: C(C1N(Cc2c(cc(cc2)F)Cl)CCNC1=O)C(=O)N(CCOc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)OCCN(C(=O)CC1C(=O)NCCN1Cc1ccc(cc1Cl)F)C
• InChI: InChI=1S/C23H27ClFN3O3/c1-16-3-7-19(8-4-16)31-12-11-27(2)22(29)14-21-23(30)26-9-10-28(21)15-17-5-6-18(25)13-20(17)24/h3-8,13,21H,9-12,14-15H2,1-2H3,(H,26,30)
• InChIKey: XEIITWGRHARRED-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-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide
• IUPAC传统名: 2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide
• 别名: 2-[1-(2-chloro-4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.666683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9613683
• LogD (pH = 7.4): 3.107186
• Log P: 3.1094139
• 摩尔折射率: 118.1947 cm^3
• 极化性: 45.56504 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: 5.0
• LOG S: -2.05
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8