N-methyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[2-(4-methylphenoxy)ethyl]acetamide

• ChemBase编号: 329534
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C(C1C(=O)NCCN1CCC(C)C)C(=O)N(CCOc1ccc(cc1)C)C
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)N(CCOc1ccc(cc1)C)C)C
• InChI: InChI=1S/C21H33N3O3/c1-16(2)9-11-24-12-10-22-21(26)19(24)15-20(25)23(4)13-14-27-18-7-5-17(3)6-8-18/h5-8,16,19H,9-15H2,1-4H3,(H,22,26)
• InChIKey: YVBAVYLVYNIJPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[2-(4-methylphenoxy)ethyl]acetamide
• IUPAC传统名: N-methyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[2-(4-methylphenoxy)ethyl]acetamide
• 别名: N-methyl-2-[1-(3-methylbutyl)-3-oxo-2-piperazinyl]-N-[2-(4-methylphenoxy)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.177152
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28493497
• LogD (pH = 7.4): 1.9105942
• Log P: 2.2491121
• 摩尔折射率: 106.9831 cm^3
• 极化性: 41.766083 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.46
• LOG S: -2.21
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8