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

• ChemBase编号: 829717
• 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(Cc1ccccc1)CCO
• Canonical SMILES: OCCN(C(=O)CC1C(=O)NCCN1Cc1ccc(cc1Cl)F)Cc1ccccc1
• InChI: InChI=1S/C22H25ClFN3O3/c23-19-12-18(24)7-6-17(19)15-26-9-8-25-22(30)20(26)13-21(29)27(10-11-28)14-16-4-2-1-3-5-16/h1-7,12,20,28H,8-11,13-15H2,(H,25,30)
• InChIKey: TZKJYQWDLXUAGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.913191
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8424343
• LogD (pH = 7.4): 1.984165
• Log P: 1.9863139
• 摩尔折射率: 113.5062 cm^3
• 极化性: 43.74875 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 3.61
• LOG S: -1.28
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 8