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

• ChemBase编号: 389315
• 分子式: C20H17F3N2O
• 平均质量: 358.3569896
• 单一同位素质量: 358.12929783
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(C(F)(F)F)ccc1)C(=O)C
• Canonical SMILES: CC(=O)N1CCc2c(C1c1cccc(c1)C(F)(F)F)[nH]c1c2cccc1
• InChI: InChI=1S/C20H17F3N2O/c1-12(26)25-10-9-16-15-7-2-3-8-17(15)24-18(16)19(25)13-5-4-6-14(11-13)20(21,22)23/h2-8,11,19,24H,9-10H2,1H3
• InChIKey: NYWMUHDYFXSQKJ-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}ethan-1-one
• IUPAC传统名: 1-{1-[3-(trifluoromethyl)phenyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}ethanone
• 别名: 2-acetyl-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.180313
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.8622773
• LogD (pH = 7.4): 3.8622773
• Log P: 3.8622773
• 摩尔折射率: 93.402 cm^3
• 极化性: 35.72966 Å^3
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 3.07
• LOG S: -5.39
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 1