2-cyclopropanecarbonyl-1-[3-(trifluoromethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase编号: 687148
• 分子式: C22H19F3N2O
• 平均质量: 384.3942696
• 单一同位素质量: 384.1449479
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(C(F)(F)F)ccc1)C(=O)C1CC1
• Canonical SMILES: O=C(N1CCc2c(C1c1cccc(c1)C(F)(F)F)[nH]c1c2cccc1)C1CC1
• InChI: InChI=1S/C22H19F3N2O/c23-22(24,25)15-5-3-4-14(12-15)20-19-17(16-6-1-2-7-18(16)26-19)10-11-27(20)21(28)13-8-9-13/h1-7,12-13,20,26H,8-11H2
• InChIKey: KSQKYBHTPPDMBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropanecarbonyl-1-[3-(trifluoromethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC传统名: 2-cyclopropanecarbonyl-1-[3-(trifluoromethyl)phenyl]-1H,3H,4H,9H-pyrido[3,4-b]indole
• 别名: 2-(cyclopropylcarbonyl)-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.1803055
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.642073
• LogD (pH = 7.4): 4.6420736
• Log P: 4.6420736
• 摩尔折射率: 100.8012 cm^3
• 极化性: 38.678883 Å^3
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 3.91
• LOG S: -5.34
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 3