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

• ChemBase编号: 570663
• 分子式: C19H25F3N2
• 平均质量: 338.4104096
• 单一同位素质量: 338.19698347
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2C(C)(C)C)CCCC(F)(F)F
• Canonical SMILES: FC(CCCN1CCc2c(C1C(C)(C)C)[nH]c1c2cccc1)(F)F
• InChI: InChI=1S/C19H25F3N2/c1-18(2,3)17-16-14(13-7-4-5-8-15(13)23-16)9-12-24(17)11-6-10-19(20,21)22/h4-5,7-8,17,23H,6,9-12H2,1-3H3
• InChIKey: FYXXBNDKEPFIER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.363792
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.331971
• LogD (pH = 7.4): 4.8971944
• Log P: 5.169426
• 摩尔折射率: 91.3437 cm^3
• 极化性: 35.574417 Å^3
• 极化表面积: 19.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 4.87
• LOG S: -4.73
• 极化表面积: 19.03 Å^2
• 可自由旋转的化学键: 4