2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-methyl-N-(2-phenylethyl)acetamide

• ChemBase编号: 439738
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C1(CC(=O)N(CCc2ccccc2)C)N(C2CCCC2)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCc1ccccc1)C)C1CCCC1
• InChI: InChI=1S/C20H29N3O2/c1-22(13-11-16-7-3-2-4-8-16)19(24)15-18-20(25)21-12-14-23(18)17-9-5-6-10-17/h2-4,7-8,17-18H,5-6,9-15H2,1H3,(H,21,25)
• InChIKey: NVKFXBMDONEIQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.338687
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.1766925
• LogD (pH = 7.4): 1.4744506
• Log P: 1.8485594
• 摩尔折射率: 98.7483 cm^3
• 极化性: 38.59477 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -1.94
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6