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

• ChemBase编号: 516999
• 分子式: C18H20ClN5O
• 平均质量: 357.8373
• 单一同位素质量: 357.13563797
• SMILES: c12c(N3CC(Cc4cc(Cl)ccc4)(CO)CCC3)ncnc1[nH]cn2
• Canonical SMILES: OCC1(CCCN(C1)c1ncnc2c1nc[nH]2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C18H20ClN5O/c19-14-4-1-3-13(7-14)8-18(10-25)5-2-6-24(9-18)17-15-16(21-11-20-15)22-12-23-17/h1,3-4,7,11-12,25H,2,5-6,8-10H2,(H,20,21,22,23)
• InChIKey: JEVWNHJUDFTHMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3-chlorophenyl)methyl]-1-(9H-purin-6-yl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(3-chlorophenyl)methyl]-1-(9H-purin-6-yl)piperidin-3-yl}methanol
• 别名: [3-(3-chlorobenzyl)-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): 2.7897398
• LogD (pH = 7.4): 2.8961382
• Log P: 2.900943
• 摩尔折射率: 98.6147 cm^3
• 极化性: 37.50948 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: 3.44
• LOG S: -4.75
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 4