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

• ChemBase编号: 758851
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C(C1N(Cc2c(C)cccc2)CCNC1=O)C(=O)N(CCN1CCCC1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCN1CCCC1)C)Cc1ccccc1C
• InChI: InChI=1S/C21H32N4O2/c1-17-7-3-4-8-18(17)16-25-12-9-22-21(27)19(25)15-20(26)23(2)13-14-24-10-5-6-11-24/h3-4,7-8,19H,5-6,9-16H2,1-2H3,(H,22,27)
• InChIKey: FSZDEGWTVGMJBK-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-[2-(pyrrolidin-1-yl)ethyl]acetamide
• IUPAC传统名: N-methyl-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(pyrrolidin-1-yl)ethyl]acetamide
• 别名: N-methyl-2-[1-(2-methylbenzyl)-3-oxo-2-piperazinyl]-N-[2-(1-pyrrolidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.310825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2746086
• LogD (pH = 7.4): -0.29513568
• Log P: 1.1430596
• 摩尔折射率: 108.1814 cm^3
• 极化性: 41.88432 Å^3
• 极化表面积: 55.89 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: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: 0.34
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 7