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

• ChemBase编号: 426137
• 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(C2c1c(cc(cc1)OC)F)Cc1ncccc1
• Canonical SMILES: COc1ccc(c(c1)F)C1N(CCc2c1[nH]c1c2cccc1)Cc1ccccn1
• InChI: InChI=1S/C24H22FN3O/c1-29-17-9-10-20(21(25)14-17)24-23-19(18-7-2-3-8-22(18)27-23)11-13-28(24)15-16-6-4-5-12-26-16/h2-10,12,14,24,27H,11,13,15H2,1H3
• InChIKey: UTAGHSXWCHMYCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.26931
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2773776
• LogD (pH = 7.4): 4.330121
• Log P: 4.3308377
• 摩尔折射率: 111.7702 cm^3
• 极化性: 44.079712 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: 4.28
• LOG S: -4.99
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3