1-{2-[1-(2-chlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl}piperidin-2-one

• ChemBase ID: 408120
• Molecular Formular: C24H24ClN3O2
• Molecular Mass: 421.91926
• Monoisotopic Mass: 421.1557047
• SMILES: c12C(N(C(=O)CN3C(=O)CCCC3)CCc1c1c([nH]2)cccc1)c1c(Cl)cccc1
• Canonical SMILES: O=C1CCCCN1CC(=O)N1CCc2c(C1c1ccccc1Cl)[nH]c1c2cccc1
• InChI: InChI=1S/C24H24ClN3O2/c25-19-9-3-1-8-18(19)24-23-17(16-7-2-4-10-20(16)26-23)12-14-28(24)22(30)15-27-13-6-5-11-21(27)29/h1-4,7-10,24,26H,5-6,11-15H2
• InChIKey: WZOFBEZQKPXCKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[1-(2-chlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl}piperidin-2-one
• IUPAC Traditional name: 1-{2-[1-(2-chlorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl}piperidin-2-one
• Synonyms: 1-{2-[1-(2-chlorophenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]-2-oxoethyl}-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179079
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3784378
• LogD (pH = 7.4): 3.3784378
• Log P: 3.3784378
• Molar Refractivity: 117.4296 cm^3
• Polarizability: 46.354782 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.91
• LOG S: -5.05
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3