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

• ChemBase编号: 486818
• 分子式: C21H22F2N4O
• 平均质量: 384.4223864
• 单一同位素质量: 384.17616778
• SMILES: N1(c2nccc(C#N)c2)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCCC(C1)CCC(=O)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H22F2N4O/c22-18-5-3-17(10-19(18)23)13-26-21(28)6-4-15-2-1-9-27(14-15)20-11-16(12-24)7-8-25-20/h3,5,7-8,10-11,15H,1-2,4,6,9,13-14H2,(H,26,28)
• InChIKey: HZGBLQIIQDIQPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.26617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5248237
• LogD (pH = 7.4): 3.525013
• Log P: 3.5250158
• 摩尔折射率: 103.6101 cm^3
• 极化性: 38.410206 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: 2.36
• LOG S: -4.28
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 6