2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-methyl-N-(quinolin-8-ylmethyl)acetamide

• ChemBase编号: 843021
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C1(CC(=O)N(Cc2c3ncccc3ccc2)C)N(C2CCCC2)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1cccc2c1nccc2)C)C1CCCC1
• InChI: InChI=1S/C22H28N4O2/c1-25(15-17-7-4-6-16-8-5-11-23-21(16)17)20(27)14-19-22(28)24-12-13-26(19)18-9-2-3-10-18/h4-8,11,18-19H,2-3,9-10,12-15H2,1H3,(H,24,28)
• InChIKey: VPMYWNRVILLPIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-methyl-N-(quinolin-8-ylmethyl)acetamide
• IUPAC传统名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-methyl-N-(quinolin-8-ylmethyl)acetamide
• 别名: 2-(1-cyclopentyl-3-oxo-2-piperazinyl)-N-methyl-N-(8-quinolinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.161728
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29638064
• LogD (pH = 7.4): 1.3587396
• Log P: 1.7175528
• 摩尔折射率: 107.9146 cm^3
• 极化性: 43.371597 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.61
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5