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

• ChemBase编号: 675430
• 分子式: C23H19ClFN3
• 平均质量: 391.8684632
• 单一同位素质量: 391.12515352
• SMILES: c12C(N(Cc3cnccc3)CCc1c1c([nH]2)cccc1)c1c(F)cccc1Cl
• Canonical SMILES: Fc1cccc(c1C1N(CCc2c1[nH]c1c2cccc1)Cc1cccnc1)Cl
• InChI: InChI=1S/C23H19ClFN3/c24-18-7-3-8-19(25)21(18)23-22-17(16-6-1-2-9-20(16)27-22)10-12-28(23)14-15-5-4-11-26-13-15/h1-9,11,13,23,27H,10,12,14H2
• InChIKey: ICJGTKNTFFFRET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.268185
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.934697
• LogD (pH = 7.4): 5.010032
• Log P: 5.0110817
• 摩尔折射率: 110.634 cm^3
• 极化性: 43.42115 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: -5.27
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3