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

• ChemBase编号: 477766
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C(C(=O)N(C(C)C)CCOC)C1N(Cc2c(C)cccc2)CCNC1=O
• Canonical SMILES: COCCN(C(=O)CC1C(=O)NCCN1Cc1ccccc1C)C(C)C
• InChI: InChI=1S/C20H31N3O3/c1-15(2)23(11-12-26-4)19(24)13-18-20(25)21-9-10-22(18)14-17-8-6-5-7-16(17)3/h5-8,15,18H,9-14H2,1-4H3,(H,21,25)
• InChIKey: GNUOQFBTAURKNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.439058
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19139895
• LogD (pH = 7.4): 1.3606961
• Log P: 1.4450251
• 摩尔折射率: 102.8322 cm^3
• 极化性: 39.938515 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.99
• LOG S: -0.91
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6