6-{4-[4-(4-chlorophenyl)piperidin-4-yl]phenyl}-9H-purine

• ChemBase编号: 5489
• 分子式: C22H20ClN5
• 平均质量: 389.8807
• 单一同位素质量: 389.14072335
• SMILES: Clc1ccc(cc1)C1(CCNCC1)c1ccc(cc1)c1ncnc2[nH]cnc12
• Canonical SMILES: Clc1ccc(cc1)C1(CCNCC1)c1ccc(cc1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C22H20ClN5/c23-18-7-5-17(6-8-18)22(9-11-24-12-10-22)16-3-1-15(2-4-16)19-20-21(27-13-25-19)28-14-26-20/h1-8,13-14,24H,9-12H2,(H,25,26,27,28)
• InChIKey: HPWBHQIUIBFTQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[4-(4-chlorophenyl)piperidin-4-yl]phenyl}-9H-purine
• IUPAC传统名: 6-{4-[4-(4-chlorophenyl)piperidin-4-yl]phenyl}-9H-purine
• 别名: 6-{4-[4-(4-CHLOROPHENYL)PIPERIDIN-4-YL]PHENYL}-9H-PURINE

登记号

• PubChem SID: 99444327; 160968917
• PubChem CID: 16122633

理论计算性质

JChem

• Acid pKa: 10.429661
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.62674713
• LogD (pH = 7.4): 1.3599324
• Log P: 3.3959525
• 摩尔折射率: 121.6399 cm^3
• 极化性: 44.56479 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.74
• LOG S: -5.21
• 溶解度: 2.43e-03 g/l

详细说明

DrugBank - DB07856

Drug information: experimental