2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-(4-phenylbutyl)acetamide

• ChemBase编号: 679074
• 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)NCCCCc1ccccc1)C1CCCC1
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1CCCC1)NCCCCc1ccccc1
• InChI: InChI=1S/C21H31N3O2/c25-20(22-13-7-6-10-17-8-2-1-3-9-17)16-19-21(26)23-14-15-24(19)18-11-4-5-12-18/h1-3,8-9,18-19H,4-7,10-16H2,(H,22,25)(H,23,26)
• InChIKey: HWESQEKMORWRMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-(4-phenylbutyl)acetamide
• IUPAC传统名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-(4-phenylbutyl)acetamide
• 别名: 2-(1-cyclopentyl-3-oxo-2-piperazinyl)-N-(4-phenylbutyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.40019
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.47791144
• LogD (pH = 7.4): 2.133333
• Log P: 2.5140207
• 摩尔折射率: 103.0536 cm^3
• 极化性: 40.36121 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.52
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8