4-(4-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)piperidin-4-ol

• ChemBase编号: 554689
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c12nc(cc(c1cc[nH]2)c1ccc(C2(CCNCC2)O)cc1)NCCOC
• Canonical SMILES: COCCNc1cc(c2ccc(cc2)C2(O)CCNCC2)c2c(n1)[nH]cc2
• InChI: InChI=1S/C21H26N4O2/c1-27-13-12-23-19-14-18(17-6-9-24-20(17)25-19)15-2-4-16(5-3-15)21(26)7-10-22-11-8-21/h2-6,9,14,22,26H,7-8,10-13H2,1H3,(H2,23,24,25)
• InChIKey: KRSILHISPUMHMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)piperidin-4-ol
• IUPAC传统名: 4-(4-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)piperidin-4-ol
• 别名: 4-(4-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.941851
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.1298568
• LogD (pH = 7.4): -0.30444187
• Log P: 1.68946
• 摩尔折射率: 108.4891 cm^3
• 极化性: 42.92288 Å^3
• 极化表面积: 82.2 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: 4
• 质子供体: 4
• Log P: 1.76
• LOG S: -2.37
• 极化表面积: 82.2 Å^2
• 可自由旋转的化学键: 6