2-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-3-(piperidine-1-carbonyl)pyrazine

• ChemBase编号: 542985
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(c(C(=O)N2CCCCC2)nccn1)C(=O)N1C(C=CC1)CCCC
• Canonical SMILES: CCCCC1C=CCN1C(=O)c1nccnc1C(=O)N1CCCCC1
• InChI: InChI=1S/C19H26N4O2/c1-2-3-8-15-9-7-14-23(15)19(25)17-16(20-10-11-21-17)18(24)22-12-5-4-6-13-22/h7,9-11,15H,2-6,8,12-14H2,1H3
• InChIKey: JFOONCAPLMJUSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-3-(piperidine-1-carbonyl)pyrazine
• IUPAC传统名: 2-(2-butyl-2,5-dihydropyrrole-1-carbonyl)-3-(piperidine-1-carbonyl)pyrazine
• 别名: 2-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-3-(piperidin-1-ylcarbonyl)pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9398781
• LogD (pH = 7.4): 1.9398781
• Log P: 1.9398781
• 摩尔折射率: 97.3802 cm^3
• 极化性: 36.4751 Å^3
• 极化表面积: 66.4 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: 0
• Log P: 0.82
• LOG S: -2.4
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5