N-[3-(2-fluorophenyl)propyl]-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide

• ChemBase编号: 377355
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: c1(c(C(=O)NCCCc2c(F)cccc2)nccn1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nccnc1C(=O)N1CCCCC1)NCCCc1ccccc1F
• InChI: InChI=1S/C20H23FN4O2/c21-16-9-3-2-7-15(16)8-6-10-24-19(26)17-18(23-12-11-22-17)20(27)25-13-4-1-5-14-25/h2-3,7,9,11-12H,1,4-6,8,10,13-14H2,(H,24,26)
• InChIKey: FAHCHERQTWIADQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-fluorophenyl)propyl]-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide
• IUPAC传统名: N-[3-(2-fluorophenyl)propyl]-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide
• 别名: N-[3-(2-fluorophenyl)propyl]-3-(piperidin-1-ylcarbonyl)pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.488545
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1326811
• LogD (pH = 7.4): 2.1326501
• Log P: 2.1326814
• 摩尔折射率: 100.1741 cm^3
• 极化性: 37.521503 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.34
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6