3-[1-(6-cyanopyridin-2-yl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide

• ChemBase编号: 711358
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: N1(c2nc(C#N)ccc2)CCC(CC1)CCC(=O)NCc1ccc(F)cc1
• Canonical SMILES: N#Cc1cccc(n1)N1CCC(CC1)CCC(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C21H23FN4O/c22-18-7-4-17(5-8-18)15-24-21(27)9-6-16-10-12-26(13-11-16)20-3-1-2-19(14-23)25-20/h1-5,7-8,16H,6,9-13,15H2,(H,24,27)
• InChIKey: TZPGVWKQAXQANE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(6-cyanopyridin-2-yl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide
• IUPAC传统名: 3-[1-(6-cyanopyridin-2-yl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide
• 别名: 3-[1-(6-cyanopyridin-2-yl)piperidin-4-yl]-N-(4-fluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.395776
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6899018
• LogD (pH = 7.4): 3.6902068
• Log P: 3.6902106
• 摩尔折射率: 103.0987 cm^3
• 极化性: 38.712437 Å^3
• 极化表面积: 69.02 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: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -4.19
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 6