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

• ChemBase编号: 714464
• 分子式: C24H22FN3O
• 平均质量: 387.4493832
• 单一同位素质量: 387.17469056
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(c(cc1)F)OC)Cc1cnccc1
• Canonical SMILES: COc1cc(ccc1F)C1N(CCc2c1[nH]c1c2cccc1)Cc1cccnc1
• InChI: InChI=1S/C24H22FN3O/c1-29-22-13-17(8-9-20(22)25)24-23-19(18-6-2-3-7-21(18)27-23)10-12-28(24)15-16-5-4-11-26-14-16/h2-9,11,13-14,24,27H,10,12,15H2,1H3
• InChIKey: NCVAYDFFMUMVPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.271532
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9920228
• LogD (pH = 7.4): 4.244969
• Log P: 4.249366
• 摩尔折射率: 112.2924 cm^3
• 极化性: 44.079453 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: 4.08
• LOG S: -4.83
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3