N-[2-(4-fluorophenyl)ethyl]-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide

• ChemBase编号: 472184
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: c1(c(C(=O)NCCc2ccc(F)cc2)nccn1)C(=O)N1CCCCC1
• Canonical SMILES: Fc1ccc(cc1)CCNC(=O)c1nccnc1C(=O)N1CCCCC1
• InChI: InChI=1S/C19H21FN4O2/c20-15-6-4-14(5-7-15)8-9-23-18(25)16-17(22-11-10-21-16)19(26)24-12-2-1-3-13-24/h4-7,10-11H,1-3,8-9,12-13H2,(H,23,25)
• InChIKey: IOFYQGCDUGDSBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-3-(piperidin-1-ylcarbonyl)pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.484705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6881124
• LogD (pH = 7.4): 1.6880811
• Log P: 1.6881127
• 摩尔折射率: 95.5731 cm^3
• 极化性: 35.689785 Å^3
• 极化表面积: 75.19 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: 1
• Log P: 1.08
• LOG S: -2.72
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5