3-{[1-(4-methoxy-3-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}pyridine

• ChemBase编号: 576810
• 分子式: C25H25N3O
• 平均质量: 383.4855
• 单一同位素质量: 383.19976244
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(c(cc1)OC)C)Cc1cnccc1
• Canonical SMILES: COc1ccc(cc1C)C1N(CCc2c1[nH]c1c2cccc1)Cc1cccnc1
• InChI: InChI=1S/C25H25N3O/c1-17-14-19(9-10-23(17)29-2)25-24-21(20-7-3-4-8-22(20)27-24)11-13-28(25)16-18-6-5-12-26-15-18/h3-10,12,14-15,25,27H,11,13,16H2,1-2H3
• InChIKey: OSOQGBKGHPCHKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(4-methoxy-3-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}pyridine
• IUPAC传统名: 3-{[1-(4-methoxy-3-methylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}pyridine
• 别名: 1-(4-methoxy-3-methylphenyl)-2-(3-pyridinylmethyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.27156
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8903518
• LogD (pH = 7.4): 4.5968223
• Log P: 4.6200852
• 摩尔折射率: 117.1172 cm^3
• 极化性: 46.26944 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.5
• LOG S: -5.14
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3