1-(4-fluoro-3-methoxyphenyl)-2-(4,4,4-trifluorobutyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase编号: 828120
• 分子式: C22H22F4N2O
• 平均质量: 406.4164928
• 单一同位素质量: 406.16682621
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(c(cc1)F)OC)CCCC(F)(F)F
• Canonical SMILES: COc1cc(ccc1F)C1N(CCCC(F)(F)F)CCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C22H22F4N2O/c1-29-19-13-14(7-8-17(19)23)21-20-16(15-5-2-3-6-18(15)27-20)9-12-28(21)11-4-10-22(24,25)26/h2-3,5-8,13,21,27H,4,9-12H2,1H3
• InChIKey: OAILDNZPTHODSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluoro-3-methoxyphenyl)-2-(4,4,4-trifluorobutyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC传统名: 1-(4-fluoro-3-methoxyphenyl)-2-(4,4,4-trifluorobutyl)-1H,3H,4H,9H-pyrido[3,4-b]indole
• 别名: 1-(4-fluoro-3-methoxyphenyl)-2-(4,4,4-trifluorobutyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.271898
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.739949
• LogD (pH = 7.4): 5.2442946
• Log P: 5.2566257
• 摩尔折射率: 104.4936 cm^3
• 极化性: 40.032345 Å^3
• 极化表面积: 28.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.59
• LOG S: -6.04
• 极化表面积: 28.26 Å^2
• 可自由旋转的化学键: 4