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

• ChemBase编号: 790130
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C(C(=O)N(C(CC)CC)C)C1N(Cc2c(C)cccc2)CCNC1=O
• Canonical SMILES: CCC(N(C(=O)CC1C(=O)NCCN1Cc1ccccc1C)C)CC
• InChI: InChI=1S/C20H31N3O2/c1-5-17(6-2)22(4)19(24)13-18-20(25)21-11-12-23(18)14-16-10-8-7-9-15(16)3/h7-10,17-18H,5-6,11-14H2,1-4H3,(H,21,25)
• InChIKey: GRAPBJVVGBURBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.553824
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2194073
• LogD (pH = 7.4): 2.4399369
• Log P: 2.5370455
• 摩尔折射率: 100.8367 cm^3
• 极化性: 39.245056 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: 1.64
• LOG S: -3.12
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7