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

• ChemBase ID: 367418
• Molecular Formular: C24H31N3O2
• Molecular Mass: 393.52184
• Monoisotopic Mass: 393.24162725
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2C1CCCCC1)C(=O)CN1C(=O)CCCC1
• Canonical SMILES: O=C1CCCCN1CC(=O)N1CCc2c(C1C1CCCCC1)[nH]c1c2cccc1
• InChI: InChI=1S/C24H31N3O2/c28-21-12-6-7-14-26(21)16-22(29)27-15-13-19-18-10-4-5-11-20(18)25-23(19)24(27)17-8-2-1-3-9-17/h4-5,10-11,17,24-25H,1-3,6-9,12-16H2
• InChIKey: FPKWEEMENSHSML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.284509
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1642034
• LogD (pH = 7.4): 3.1642034
• Log P: 3.1642034
• Molar Refractivity: 113.7572 cm^3
• Polarizability: 45.22926 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: 4.19
• LOG S: -4.78
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3