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

• ChemBase编号: 762211
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C(C1N(Cc2ccc(cc2)C)CCNC1=O)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)CC1C(=O)NCCN1Cc1ccc(cc1)C)C
• InChI: InChI=1S/C17H25N3O3/c1-13-3-5-14(6-4-13)12-20-8-7-18-17(23)15(20)11-16(22)19(2)9-10-21/h3-6,15,21H,7-12H2,1-2H3,(H,18,23)
• InChIKey: JZHYEDIIWOHBRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.303846
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1122471
• LogD (pH = 7.4): -0.03675184
• Log P: 0.028515628
• 摩尔折射率: 88.9136 cm^3
• 极化性: 34.348743 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: -0.61
• LOG S: -2.32
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6