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

• ChemBase编号: 646303
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c12nc(cc(c1cc[nH]2)c1ccc(C2(CCNCC2)O)cc1)NCCO
• Canonical SMILES: OCCNc1cc(c2ccc(cc2)C2(O)CCNCC2)c2c(n1)[nH]cc2
• InChI: InChI=1S/C20H24N4O2/c25-12-11-22-18-13-17(16-5-8-23-19(16)24-18)14-1-3-15(4-2-14)20(26)6-9-21-10-7-20/h1-5,8,13,21,25-26H,6-7,9-12H2,(H2,22,23,24)
• InChIKey: ZXYOIPIHKGKHOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.932102
• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): -2.7730467
• LogD (pH = 7.4): -0.9475727
• Log P: 1.0463336
• 摩尔折射率: 103.7379 cm^3
• 极化性: 41.00239 Å^3
• 极化表面积: 93.2 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: 4
• 质子供体: 5
• Log P: 1.39
• LOG S: -1.95
• 极化表面积: 93.2 Å^2
• 可自由旋转的化学键: 5