1-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(morpholin-4-yl)propan-1-one

• ChemBase ID: 820764
• Molecular Formular: C18H22ClN3O2
• Molecular Mass: 347.83918
• Monoisotopic Mass: 347.14005464
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C(=O)C(N1CCOCC1)C)C2
• Canonical SMILES: O=C(C(N1CCOCC1)C)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C18H22ClN3O2/c1-12(21-7-9-24-10-8-21)18(23)22-6-5-16-14(11-22)13-3-2-4-15(19)17(13)20-16/h2-4,12,20H,5-11H2,1H3
• InChIKey: IUOHVUUQUQWFNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(morpholin-4-yl)propan-1-one
• IUPAC Traditional name: 1-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(morpholin-4-yl)propan-1-one
• Synonyms: 6-chloro-2-[2-(4-morpholinyl)propanoyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.42731
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1185137
• LogD (pH = 7.4): 1.7959425
• Log P: 1.817294
• Molar Refractivity: 95.0581 cm^3
• Polarizability: 37.79089 Å^3
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.98
• LOG S: -4.28
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 2