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

• ChemBase编号: 596089
• 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)NC1CCCCCC1)Cc1ccc(cc1)C
• Canonical SMILES: O=C(NC1CCCCCC1)CC1N(CCNC1=O)Cc1ccc(cc1)C
• InChI: InChI=1S/C21H31N3O2/c1-16-8-10-17(11-9-16)15-24-13-12-22-21(26)19(24)14-20(25)23-18-6-4-2-3-5-7-18/h8-11,18-19H,2-7,12-15H2,1H3,(H,22,26)(H,23,25)
• InChIKey: RHEAUOLKESHCOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.467468
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6973614
• LogD (pH = 7.4): 2.687125
• Log P: 2.7387807
• 摩尔折射率: 103.3398 cm^3
• 极化性: 40.35729 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: 3.99
• LOG S: -2.62
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5