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

• ChemBase编号: 519002
• 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)N1CCC(CC1)(CO)CCCc1ccccc1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C21H26N4O/c26-15-21(9-4-7-17-5-2-1-3-6-17)10-13-25(14-11-21)20-18-8-12-22-19(18)23-16-24-20/h1-3,5-6,8,12,16,26H,4,7,9-11,13-15H2,(H,22,23,24)
• InChIKey: FNIZGXIXCIXYES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.550658
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3413544
• LogD (pH = 7.4): 3.6473498
• Log P: 3.842632
• 摩尔折射率: 105.3419 cm^3
• 极化性: 40.21347 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: 3.49
• LOG S: -4.74
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 6