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

• ChemBase编号: 313953
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCCCC1)Cc1ncccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccn1)NC1CCCCC1
• InChI: InChI=1S/C18H26N4O2/c23-17(21-14-6-2-1-3-7-14)12-16-18(24)20-10-11-22(16)13-15-8-4-5-9-19-15/h4-5,8-9,14,16H,1-3,6-7,10-13H2,(H,20,24)(H,21,23)
• InChIKey: RLMXQIJFZUWHIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0668545
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.48136842
• LogD (pH = 7.4): 0.6421034
• Log P: 0.6445902
• 摩尔折射率: 91.0185 cm^3
• 极化性: 35.858227 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 1.43
• LOG S: -1.42
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5