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

• ChemBase编号: 527934
• 分子式: C20H21ClFN3O2
• 平均质量: 389.8510432
• 单一同位素质量: 389.13063283
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ccc(Cl)cc1)Cc1c(F)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1F)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C20H21ClFN3O2/c21-16-7-5-14(6-8-16)12-24-19(26)11-18-20(27)23-9-10-25(18)13-15-3-1-2-4-17(15)22/h1-8,18H,9-13H2,(H,23,27)(H,24,26)
• InChIKey: VWVDORRFTPHGNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.107602
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0392334
• LogD (pH = 7.4): 2.4441066
• Log P: 2.45274
• 摩尔折射率: 102.3172 cm^3
• 极化性: 39.41912 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 3.68
• LOG S: -2.72
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6