3-{1-[(9-ethyl-9H-carbazol-3-yl)methyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one

• ChemBase ID: 339102
• Molecular Formular: C27H35N3O2
• Molecular Mass: 433.5857
• Monoisotopic Mass: 433.27292738
• SMILES: n1(c2c(c3c1cccc3)cc(CN1CC(CCC(=O)N3CCOCC3)CCC1)cc2)CC
• Canonical SMILES: CCn1c2ccc(cc2c2c1cccc2)CN1CCCC(C1)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C27H35N3O2/c1-2-30-25-8-4-3-7-23(25)24-18-22(9-11-26(24)30)20-28-13-5-6-21(19-28)10-12-27(31)29-14-16-32-17-15-29/h3-4,7-9,11,18,21H,2,5-6,10,12-17,19-20H2,1H3
• InChIKey: FICMYSZSLCAGGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(9-ethyl-9H-carbazol-3-yl)methyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one
• IUPAC Traditional name: 3-{1-[(9-ethylcarbazol-3-yl)methyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one
• Synonyms: 9-ethyl-3-({3-[3-(4-morpholinyl)-3-oxopropyl]-1-piperidinyl}methyl)-9H-carbazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5065512
• LogD (pH = 7.4): 1.9584392
• Log P: 3.8189101
• Molar Refractivity: 129.8313 cm^3
• Polarizability: 52.622074 Å^3
• Polar Surface Area: 37.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.55
• LOG S: -4.4
• Polar Surface Area: 37.71 Å^2
• Rotatable Bonds: 5