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

• ChemBase编号: 412766
• 分子式: C27H35N3O3
• 平均质量: 449.5851
• 单一同位素质量: 449.267842
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1(c2ccccc2)CCCC1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C27H35N3O3/c1-2-33-23-12-10-21(11-13-23)19-30-17-16-28-26(32)24(30)18-25(31)29-20-27(14-6-7-15-27)22-8-4-3-5-9-22/h3-5,8-13,24H,2,6-7,14-20H2,1H3,(H,28,32)(H,29,31)
• InChIKey: UZGITUKQIHRPQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.020943
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5771408
• LogD (pH = 7.4): 3.3351252
• Log P: 3.3621764
• 摩尔折射率: 129.5323 cm^3
• 极化性: 50.705547 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.0
• LOG S: -3.56
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7