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

• ChemBase编号: 349683
• 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)CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCCC(C1)CCC(=O)NCc1ccccc1F
• InChI: InChI=1S/C21H23FN4O/c22-19-6-2-1-5-18(19)14-25-21(27)8-7-16-4-3-11-26(15-16)20-12-17(13-23)9-10-24-20/h1-2,5-6,9-10,12,16H,3-4,7-8,11,14-15H2,(H,25,27)
• InChIKey: BHHXHXPEPIDCQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9023695
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3821216
• LogD (pH = 7.4): 3.3823113
• Log P: 3.382314
• 摩尔折射率: 103.3937 cm^3
• 极化性: 38.706303 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