[3-(3-phenylpropyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-yl]methanol

• ChemBase编号: 545854
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(CO)(CCCc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCCN(C1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C21H26N4O/c26-15-21(10-4-8-17-6-2-1-3-7-17)11-5-13-25(14-21)20-18-9-12-22-19(18)23-16-24-20/h1-3,6-7,9,12,16,26H,4-5,8,10-11,13-15H2,(H,22,23,24)
• InChIKey: CEOGZMUQNZAPOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3-phenylpropyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-yl]methanol
• IUPAC传统名: [3-(3-phenylpropyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-yl]methanol
• 别名: [3-(3-phenylpropyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.549333
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4997625
• LogD (pH = 7.4): 3.8046243
• Log P: 3.9985394
• 摩尔折射率: 105.1879 cm^3
• 极化性: 40.213463 Å^3
• 极化表面积: 65.04 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: 3
• 质子供体: 2
• Log P: 3.46
• LOG S: -4.71
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 6