{3-[(4-fluorophenyl)methyl]-1-(9H-purin-6-yl)piperidin-3-yl}methanol

• ChemBase编号: 506842
• 分子式: C18H20FN5O
• 平均质量: 341.3827032
• 单一同位素质量: 341.16518851
• SMILES: c12c(N3CC(Cc4ccc(F)cc4)(CO)CCC3)ncnc1[nH]cn2
• Canonical SMILES: OCC1(CCCN(C1)c1ncnc2c1nc[nH]2)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H20FN5O/c19-14-4-2-13(3-5-14)8-18(10-25)6-1-7-24(9-18)17-15-16(21-11-20-15)22-12-23-17/h2-5,11-12,25H,1,6-10H2,(H,20,21,22,23)
• InChIKey: HSWQEEUZBXRDHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(4-fluorophenyl)methyl]-1-(9H-purin-6-yl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(4-fluorophenyl)methyl]-1-(9H-purin-6-yl)piperidin-3-yl}methanol
• 别名: [3-(4-fluorobenzyl)-1-(9H-purin-6-yl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 9.840173
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.328397
• LogD (pH = 7.4): 2.4347954
• Log P: 2.4396002
• 摩尔折射率: 94.0263 cm^3
• 极化性: 35.310555 Å^3
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.17
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 4