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

• ChemBase编号: 322088
• 分子式: C24H23N3
• 平均质量: 353.45952
• 单一同位素质量: 353.18919775
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(ccc1)C)Cc1cnccc1
• Canonical SMILES: Cc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cccnc1
• InChI: InChI=1S/C24H23N3/c1-17-6-4-8-19(14-17)24-23-21(20-9-2-3-10-22(20)26-23)11-13-27(24)16-18-7-5-12-25-15-18/h2-10,12,14-15,24,26H,11,13,16H2,1H3
• InChIKey: IOBLQCWTUPAHCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.271563
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7508855
• LogD (pH = 7.4): 4.727894
• Log P: 4.7777567
• 摩尔折射率: 110.654 cm^3
• 极化性: 43.804146 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.58
• LOG S: -5.12
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3