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

• ChemBase编号: 417465
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: C(C1N(Cc2c(C)cccc2)CCNC1=O)C(=O)N(CCN1CCCCC1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCN1CCCCC1)C)Cc1ccccc1C
• InChI: InChI=1S/C22H34N4O2/c1-18-8-4-5-9-19(18)17-26-13-10-23-22(28)20(26)16-21(27)24(2)14-15-25-11-6-3-7-12-25/h4-5,8-9,20H,3,6-7,10-17H2,1-2H3,(H,23,28)
• InChIKey: SDYBTFATMZKHQA-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-(piperidin-1-yl)ethyl]acetamide
• IUPAC传统名: N-methyl-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(piperidin-1-yl)ethyl]acetamide
• 别名: N-methyl-2-[1-(2-methylbenzyl)-3-oxo-2-piperazinyl]-N-[2-(1-piperidinyl)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): -2.7402883
• LogD (pH = 7.4): 0.27090126
• Log P: 1.5876282
• 摩尔折射率: 112.7824 cm^3
• 极化性: 43.726498 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: 3.66
• LOG S: -0.07
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 7