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

• ChemBase编号: 661716
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C(C1N(Cc2c(C)cccc2)CCNC1=O)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1ccccc1C)CC(=C)C
• InChI: InChI=1S/C20H29N3O2/c1-5-22(13-15(2)3)19(24)12-18-20(25)21-10-11-23(18)14-17-9-7-6-8-16(17)4/h6-9,18H,2,5,10-14H2,1,3-4H3,(H,21,25)
• InChIKey: KKESQVXNRUBKOK-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-(2-methylprop-2-en-1-yl)acetamide
• IUPAC传统名: N-ethyl-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-methylprop-2-en-1-yl)acetamide
• 别名: N-ethyl-2-[1-(2-methylbenzyl)-3-oxo-2-piperazinyl]-N-(2-methyl-2-propen-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.523524
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7038857
• LogD (pH = 7.4): 1.9467276
• Log P: 2.0500367
• 摩尔折射率: 100.8146 cm^3
• 极化性: 39.004833 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.44
• LOG S: -1.75
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6