N-butyl-N-cyclopentyl-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide

• ChemBase编号: 518085
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C(C(=O)N(C1CCCC1)CCCC)C1N(Cc2ncccc2)CCNC1=O
• Canonical SMILES: CCCCN(C(=O)CC1C(=O)NCCN1Cc1ccccn1)C1CCCC1
• InChI: InChI=1S/C21H32N4O2/c1-2-3-13-25(18-9-4-5-10-18)20(26)15-19-21(27)23-12-14-24(19)16-17-8-6-7-11-22-17/h6-8,11,18-19H,2-5,9-10,12-16H2,1H3,(H,23,27)
• InChIKey: JHMCWZLWZZEELT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.215113
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5889542
• LogD (pH = 7.4): 1.745193
• Log P: 1.7475966
• 摩尔折射率: 105.1878 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: 0.84
• LOG S: -1.33
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 8