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

• ChemBase编号: 344883
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCCCCC1)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NC1CCCCCC1
• InChI: InChI=1S/C22H33N3O3/c1-2-28-20-12-8-7-9-17(20)16-25-14-13-23-22(27)19(25)15-21(26)24-18-10-5-3-4-6-11-18/h7-9,12,18-19H,2-6,10-11,13-16H2,1H3,(H,23,27)(H,24,26)
• InChIKey: PTUYWAAUBYDLGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.259496
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8662522
• LogD (pH = 7.4): 2.41041
• Log P: 2.4244962
• 摩尔折射率: 109.5104 cm^3
• 极化性: 42.952602 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 3.94
• LOG S: -1.76
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5