4-{9-[(4-hydroxyphenyl)methyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}phenol

• ChemBase编号: 3657
• 分子式: C25H22N2O3
• 平均质量: 398.45378
• 单一同位素质量: 398.16304257
• SMILES: Oc1ccc(cc1)C(=O)N1CCc2c(C1)n(c1c2cccc1)Cc1ccc(O)cc1
• Canonical SMILES: Oc1ccc(cc1)Cn1c2ccccc2c2c1CN(CC2)C(=O)c1ccc(cc1)O
• InChI: InChI=1S/C25H22N2O3/c28-19-9-5-17(6-10-19)15-27-23-4-2-1-3-21(23)22-13-14-26(16-24(22)27)25(30)18-7-11-20(29)12-8-18/h1-12,28-29H,13-16H2
• InChIKey: ADXYEWMDAGIULV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{9-[(4-hydroxyphenyl)methyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}phenol
• IUPAC传统名: 4-{9-[(4-hydroxyphenyl)methyl]-1H,3H,4H-pyrido[3,4-b]indole-2-carbonyl}phenol
• 别名: 1,3,4,9-Tetrahydro-2-(Hydroxybenzoyl)-9-[(4-Hydroxyphenyl)Methyl]-6-Methoxy-2h-Pyrido[3,4-B]Indole

登记号

• PubChem SID: 46506997; 160967095
• PubChem CID: 4470577

理论计算性质

JChem

• Acid pKa: 8.4505
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.394898
• LogD (pH = 7.4): 4.358546
• Log P: 4.3953815
• 摩尔折射率: 117.2871 cm^3
• 极化性: 45.32648 Å^3
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.33
• LOG S: -4.61
• 溶解度: 9.82e-03 g/l

详细说明

DrugBank - DB04030

Drug information: experimental