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

• ChemBase编号: 588046
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c12c(N3CC(Cc4cc(OC)ccc4)(CO)CCC3)ncnc1[nH]cn2
• Canonical SMILES: OCC1(CCCN(C1)c1ncnc2c1nc[nH]2)Cc1cccc(c1)OC
• InChI: InChI=1S/C19H23N5O2/c1-26-15-5-2-4-14(8-15)9-19(11-25)6-3-7-24(10-19)18-16-17(21-12-20-16)22-13-23-18/h2,4-5,8,12-13,25H,3,6-7,9-11H2,1H3,(H,20,21,22,23)
• InChIKey: FRZWGISTSYYOME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.840173
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.028024
• LogD (pH = 7.4): 2.1344223
• Log P: 2.1392272
• 摩尔折射率: 100.2731 cm^3
• 极化性: 38.157467 Å^3
• 极化表面积: 87.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.76
• LOG S: -4.13
• 极化表面积: 87.16 Å^2
• 可自由旋转的化学键: 5