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

• ChemBase编号: 852810
• 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(C2c1c(C)cccc1)Cc1cnccc1
• Canonical SMILES: Cc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)Cc1cccnc1
• InChI: InChI=1S/C24H23N3/c1-17-7-2-3-9-19(17)24-23-21(20-10-4-5-11-22(20)26-23)12-14-27(24)16-18-8-6-13-25-15-18/h2-11,13,15,24,26H,12,14,16H2,1H3
• InChIKey: YRRCKVBRWDTETQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.271357
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6054196
• LogD (pH = 7.4): 4.707597
• Log P: 4.7777567
• 摩尔折射率: 110.654 cm^3
• 极化性: 43.804443 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: 4.53
• LOG S: -4.9
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3