2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 499016
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1c[nH]c2c1cccc2)C1CCCC1
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1CCCC1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H28N4O2/c26-20(22-10-9-15-14-24-18-8-4-3-7-17(15)18)13-19-21(27)23-11-12-25(19)16-5-1-2-6-16/h3-4,7-8,14,16,19,24H,1-2,5-6,9-13H2,(H,22,26)(H,23,27)
• InChIKey: PVZPSPLDRULPLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
• 别名: 2-(1-cyclopentyl-3-oxo-2-piperazinyl)-N-[2-(1H-indol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.325668
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.31246364
• LogD (pH = 7.4): 1.3429557
• Log P: 1.7236452
• 摩尔折射率: 104.9381 cm^3
• 极化性: 41.958843 Å^3
• 极化表面积: 77.23 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: 3
• Log P: 2.64
• LOG S: -2.59
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 6