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

• ChemBase编号: 429037
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: C(C(=O)N(C(C1CC1)C1CC1)C)C1N(Cc2c(C)cccc2)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C(C1CC1)C1CC1)C)Cc1ccccc1C
• InChI: InChI=1S/C22H31N3O2/c1-15-5-3-4-6-18(15)14-25-12-11-23-22(27)19(25)13-20(26)24(2)21(16-7-8-16)17-9-10-17/h3-6,16-17,19,21H,7-14H2,1-2H3,(H,23,27)
• InChIKey: JLUQFLUITCYECM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.434379
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.021901
• LogD (pH = 7.4): 2.2424293
• Log P: 2.3395393
• 摩尔折射率: 106.1755 cm^3
• 极化性: 41.47027 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: 3.46
• LOG S: -1.36
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7