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

• ChemBase编号: 397378
• 分子式: C22H18F6N2O
• 平均质量: 440.3815392
• 单一同位素质量: 440.13233253
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(C(F)(F)F)ccc1)C(=O)CCC(F)(F)F
• Canonical SMILES: O=C(N1CCc2c(C1c1cccc(c1)C(F)(F)F)[nH]c1c2cccc1)CCC(F)(F)F
• InChI: InChI=1S/C22H18F6N2O/c23-21(24,25)10-8-18(31)30-11-9-16-15-6-1-2-7-17(15)29-19(16)20(30)13-4-3-5-14(12-13)22(26,27)28/h1-7,12,20,29H,8-11H2
• InChIKey: KUUBMWSWYQVGSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-{1-[3-(trifluoromethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-{1-[3-(trifluoromethyl)phenyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}butan-1-one
• 别名: 2-(4,4,4-trifluorobutanoyl)-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• 极化性: 38.788033 Å^3
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false
• Acid pKa: 15.180309
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.197543
• LogD (pH = 7.4): 5.197543
• Log P: 5.197543
• 摩尔折射率: 103.4132 cm^3

Provided by Chembridge

• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 1
• 质子供体: 1
• Log P: 3.54
• LOG S: -7.47