N-[(3,4-difluorophenyl)methyl]-3-[1-(9H-purin-6-yl)piperidin-3-yl]propanamide

• ChemBase编号: 594619
• 分子式: C20H22F2N6O
• 平均质量: 400.4250864
• 单一同位素质量: 400.18231579
• SMILES: c12c(N3CC(CCC(=O)NCc4cc(c(cc4)F)F)CCC3)ncnc1[nH]cn2
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C20H22F2N6O/c21-15-5-3-14(8-16(15)22)9-23-17(29)6-4-13-2-1-7-28(10-13)20-18-19(25-11-24-18)26-12-27-20/h3,5,8,11-13H,1-2,4,6-7,9-10H2,(H,23,29)(H,24,25,26,27)
• InChIKey: IWOJODZVXFNDTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-3-[1-(9H-purin-6-yl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-3-[1-(9H-purin-6-yl)piperidin-3-yl]propanamide
• 别名: N-(3,4-difluorobenzyl)-3-[1-(9H-purin-6-yl)piperidin-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 9.840343
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5050783
• LogD (pH = 7.4): 2.6119804
• Log P: 2.616802
• 摩尔折射率: 105.5728 cm^3
• 极化性: 39.37706 Å^3
• 极化表面积: 86.8 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: 4
• 质子供体: 2
• Log P: 2.68
• LOG S: -4.41
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6