2-{[1-(2-chloro-6-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}pyridine

• ChemBase编号: 552889
• 分子式: C23H19ClFN3
• 平均质量: 391.8684632
• 单一同位素质量: 391.12515352
• SMILES: c12C(N(CCc1c1c([nH]2)cccc1)Cc1ncccc1)c1c(F)cccc1Cl
• Canonical SMILES: Fc1cccc(c1C1N(CCc2c1[nH]c1c2cccc1)Cc1ccccn1)Cl
• InChI: InChI=1S/C23H19ClFN3/c24-18-8-5-9-19(25)21(18)23-22-17(16-7-1-2-10-20(16)27-22)11-13-28(23)14-15-6-3-4-12-26-15/h1-10,12,23,27H,11,13-14H2
• InChIKey: GNERTJQLEMNRSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(2-chloro-6-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}pyridine
• IUPAC传统名: 2-{[1-(2-chloro-6-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}pyridine
• 别名: 1-(2-chloro-6-fluorophenyl)-2-(2-pyridinylmethyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.268154
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.061889
• LogD (pH = 7.4): 5.092153
• Log P: 5.0925536
• 摩尔折射率: 110.1118 cm^3
• 极化性: 43.422005 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: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.94
• LOG S: -5.62
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3