N-(3-cyclopentylpropyl)-N-methyl-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide

• ChemBase编号: 551655
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C(C1N(Cc2ncccc2)CCNC1=O)C(=O)N(CCCC1CCCC1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCCC1CCCC1)C)Cc1ccccn1
• InChI: InChI=1S/C21H32N4O2/c1-24(13-6-9-17-7-2-3-8-17)20(26)15-19-21(27)23-12-14-25(19)16-18-10-4-5-11-22-18/h4-5,10-11,17,19H,2-3,6-9,12-16H2,1H3,(H,23,27)
• InChIKey: RZZNOAIFJCYAQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyclopentylpropyl)-N-methyl-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-(3-cyclopentylpropyl)-N-methyl-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide
• 别名: N-(3-cyclopentylpropyl)-N-methyl-2-[3-oxo-1-(2-pyridinylmethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.947049
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3525997
• LogD (pH = 7.4): 1.5467614
• Log P: 1.549894
• 摩尔折射率: 105.324 cm^3
• 极化性: 41.378143 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -1.77
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 8