1-{1-[3-(trifluoromethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pentane-1,4-dione

• ChemBase编号: 359265
• 分子式: C23H21F3N2O2
• 平均质量: 414.4202496
• 单一同位素质量: 414.15551258
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(C(F)(F)F)ccc1)C(=O)CCC(=O)C
• Canonical SMILES: CC(=O)CCC(=O)N1CCc2c(C1c1cccc(c1)C(F)(F)F)[nH]c1c2cccc1
• InChI: InChI=1S/C23H21F3N2O2/c1-14(29)9-10-20(30)28-12-11-18-17-7-2-3-8-19(17)27-21(18)22(28)15-5-4-6-16(13-15)23(24,25)26/h2-8,13,22,27H,9-12H2,1H3
• InChIKey: JYHHKOUZSPCFKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[3-(trifluoromethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pentane-1,4-dione
• IUPAC传统名: 1-{1-[3-(trifluoromethyl)phenyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pentane-1,4-dione
• 别名: 5-oxo-5-{1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl}-2-pentanone

理论计算性质

JChem

• Acid pKa: 15.180152
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0167656
• LogD (pH = 7.4): 4.0167656
• Log P: 4.0167656
• 摩尔折射率: 107.8464 cm^3
• 极化性: 41.341354 Å^3
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.58
• LOG S: -6.26
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 4