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

• ChemBase ID: 535021
• Molecular Formular: C24H28N2OS
• Molecular Mass: 392.55692
• Monoisotopic Mass: 392.19223453
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2C1CCCCC1)C(=O)CCc1sccc1
• Canonical SMILES: O=C(N1CCc2c(C1C1CCCCC1)[nH]c1c2cccc1)CCc1cccs1
• InChI: InChI=1S/C24H28N2OS/c27-22(13-12-18-9-6-16-28-18)26-15-14-20-19-10-4-5-11-21(19)25-23(20)24(26)17-7-2-1-3-8-17/h4-6,9-11,16-17,24-25H,1-3,7-8,12-15H2
• InChIKey: AYWPKPQKRHUKPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-cyclohexyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-3-(thiophen-2-yl)propan-1-one
• IUPAC Traditional name: 1-{1-cyclohexyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-3-(thiophen-2-yl)propan-1-one
• Synonyms: 1-cyclohexyl-2-[3-(2-thienyl)propanoyl]-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.284562
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.5660286
• LogD (pH = 7.4): 5.5660286
• Log P: 5.5660286
• Molar Refractivity: 114.9275 cm^3
• Polarizability: 45.643246 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 4.92
• LOG S: -6.87
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 4