N-(carbamoylmethyl)-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 550980
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(=O)N)Cc1ccc(cc1)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)C)NCC(=O)N
• InChI: InChI=1S/C16H22N4O3/c1-11-2-4-12(5-3-11)10-20-7-6-18-16(23)13(20)8-15(22)19-9-14(17)21/h2-5,13H,6-10H2,1H3,(H2,17,21)(H,18,23)(H,19,22)
• InChIKey: ZKTDHSLISKSIOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(carbamoylmethyl)-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-(carbamoylmethyl)-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N~2~-{[1-(4-methylbenzyl)-3-oxo-2-piperazinyl]acetyl}glycinamide

理论计算性质

JChem

• LogD (pH = 7.4): -0.9000452
• Log P: -0.83401775
• 摩尔折射率: 85.6314 cm^3
• 极化性: 33.115955 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.923453
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.9797626

Provided by Chembridge

• Log P: -1.05
• LOG S: -1.94
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 3