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

• ChemBase编号: 390177
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C(C(=O)N(C(CC)CC)CC)C1N(Cc2c(C)cccc2)CCNC1=O
• Canonical SMILES: CCC(N(C(=O)CC1C(=O)NCCN1Cc1ccccc1C)CC)CC
• InChI: InChI=1S/C21H33N3O2/c1-5-18(6-2)24(7-3)20(25)14-19-21(26)22-12-13-23(19)15-17-11-9-8-10-16(17)4/h8-11,18-19H,5-7,12-15H2,1-4H3,(H,22,26)
• InChIKey: YKWGTSPNCXGFLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.581572
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6402267
• LogD (pH = 7.4): 2.8095262
• Log P: 2.8938534
• 摩尔折射率: 105.5853 cm^3
• 极化性: 41.087822 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.68
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8