N-cyclobutyl-2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 642571
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCC1)CC1CCCCC1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC1CCCCC1)NC1CCC1
• InChI: InChI=1S/C17H29N3O2/c21-16(19-14-7-4-8-14)11-15-17(22)18-9-10-20(15)12-13-5-2-1-3-6-13/h13-15H,1-12H2,(H,18,22)(H,19,21)
• InChIKey: KZOCBPJWVSLCOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-cyclobutyl-2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-cyclobutyl-2-[1-(cyclohexylmethyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.455521
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8594107
• LogD (pH = 7.4): 0.83336526
• Log P: 1.2814635
• 摩尔折射率: 85.628 cm^3
• 极化性: 33.802547 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 2.73
• LOG S: -1.47
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5