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

• ChemBase编号: 374261
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: N1(c2nccc(C#N)c2)CCC(CC1)CCC(=O)NCc1ccc(F)cc1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC(CC1)CCC(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C21H23FN4O/c22-19-4-1-17(2-5-19)15-25-21(27)6-3-16-8-11-26(12-9-16)20-13-18(14-23)7-10-24-20/h1-2,4-5,7,10,13,16H,3,6,8-9,11-12,15H2,(H,25,27)
• InChIKey: HWIYMMJIFKNZHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.354007
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3041668
• LogD (pH = 7.4): 3.3043578
• Log P: 3.3043602
• 摩尔折射率: 103.4707 cm^3
• 极化性: 38.70646 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: 2.29
• LOG S: -4.09
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 6