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

• ChemBase编号: 352237
• 分子式: C21H24ClN3O2
• 平均质量: 385.88716
• 单一同位素质量: 385.1557047
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(Cl)cccc1)Cc1ccc(cc1)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)C)NCc1ccccc1Cl
• InChI: InChI=1S/C21H24ClN3O2/c1-15-6-8-16(9-7-15)14-25-11-10-23-21(27)19(25)12-20(26)24-13-17-4-2-3-5-18(17)22/h2-9,19H,10-14H2,1H3,(H,23,27)(H,24,26)
• InChIKey: FIJXBRYQSBRNHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.555458
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7214229
• LogD (pH = 7.4): 2.7637944
• Log P: 2.8234594
• 摩尔折射率: 107.142 cm^3
• 极化性: 41.495728 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: 4.03
• LOG S: -2.41
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6