2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 355747
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: C1(CC(=O)N(CCc2c[nH]nc2)C)N(C2CCCC2)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCc1c[nH]nc1)C)C1CCCC1
• InChI: InChI=1S/C17H27N5O2/c1-21(8-6-13-11-19-20-12-13)16(23)10-15-17(24)18-7-9-22(15)14-4-2-3-5-14/h11-12,14-15H,2-10H2,1H3,(H,18,24)(H,19,20)
• InChIKey: ANYUCDVJJIWGSH-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-(1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
• 别名: 2-(1-cyclopentyl-3-oxo-2-piperazinyl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.876061
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8726476
• LogD (pH = 7.4): -0.22138621
• Log P: 0.15274331
• 摩尔折射率: 92.4357 cm^3
• 极化性: 35.423576 Å^3
• 极化表面积: 81.33 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: 4
• 质子供体: 2
• Log P: 0.9
• LOG S: -0.99
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6