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

• ChemBase编号: 828508
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1CCCCC1)Cc1c(C)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C)NCC1CCCCC1
• InChI: InChI=1S/C21H31N3O2/c1-16-7-5-6-10-18(16)15-24-12-11-22-21(26)19(24)13-20(25)23-14-17-8-3-2-4-9-17/h5-7,10,17,19H,2-4,8-9,11-15H2,1H3,(H,22,26)(H,23,25)
• InChIKey: MMLGGNQFFYOVED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.391507
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2428857
• LogD (pH = 7.4): 2.501325
• Log P: 2.6092248
• 摩尔折射率: 103.4696 cm^3
• 极化性: 40.357548 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.0
• LOG S: -1.93
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6