2-cyclohexanecarbonyl-1-(4-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase ID: 317068
• Molecular Formular: C24H25FN2O
• Molecular Mass: 376.4665032
• Monoisotopic Mass: 376.19509165
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)F)C(=O)C1CCCCC1
• Canonical SMILES: Fc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)C1CCCCC1
• InChI: InChI=1S/C24H25FN2O/c25-18-12-10-16(11-13-18)23-22-20(19-8-4-5-9-21(19)26-22)14-15-27(23)24(28)17-6-2-1-3-7-17/h4-5,8-13,17,23,26H,1-3,6-7,14-15H2
• InChIKey: QLIUWORDMXIOSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexanecarbonyl-1-(4-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC Traditional name: 2-cyclohexanecarbonyl-1-(4-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole
• Synonyms: 2-(cyclohexylcarbonyl)-1-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 2
• H Acceptors: 1
• H Donor: 1
• Log P: 4.36
• LOG S: -6.36

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: false
• Acid pKa: 15.180309
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.240632
• LogD (pH = 7.4): 5.240633
• Log P: 5.240633
• Molar Refractivity: 108.8469 cm^3
• Polarizability: 42.94267 Å^3
• Polar Surface Area: 36.1 Å^2