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

• ChemBase编号: 750267
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC12CC3CC(C1)CC(C2)C3)Cc1ccc(cc1)C
• Canonical SMILES: O=C(NC12CC3CC(C2)CC(C1)C3)CC1N(CCNC1=O)Cc1ccc(cc1)C
• InChI: InChI=1S/C24H33N3O2/c1-16-2-4-17(5-3-16)15-27-7-6-25-23(29)21(27)11-22(28)26-24-12-18-8-19(13-24)10-20(9-18)14-24/h2-5,18-21H,6-15H2,1H3,(H,25,29)(H,26,28)
• InChIKey: IVXPELKOYYRRQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.382764
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6118646
• LogD (pH = 7.4): 2.5424325
• Log P: 2.586348
• 摩尔折射率: 113.3414 cm^3
• 极化性: 44.42484 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.06
• LOG S: -2.97
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5