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

• ChemBase编号: 716950
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCC1CCCC1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NCCCC1CCCC1
• InChI: InChI=1S/C23H35N3O3/c1-2-29-20-11-9-19(10-12-20)17-26-15-14-25-23(28)21(26)16-22(27)24-13-5-8-18-6-3-4-7-18/h9-12,18,21H,2-8,13-17H2,1H3,(H,24,27)(H,25,28)
• InChIKey: NEGBMLYEHUZFOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.888057
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8765192
• LogD (pH = 7.4): 2.6345012
• Log P: 2.661555
• 摩尔折射率: 114.3182 cm^3
• 极化性: 44.793255 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.5
• LOG S: -2.94
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8