4-{4-[1-(morpholin-4-yl)ethyl]phenyl}-1H-indole

• ChemBase ID: 690164
• Molecular Formular: C20H22N2O
• Molecular Mass: 306.40148
• Monoisotopic Mass: 306.17321333
• SMILES: c12c(c3ccc(C(N4CCOCC4)C)cc3)cccc1[nH]cc2
• Canonical SMILES: CC(c1ccc(cc1)c1cccc2c1cc[nH]2)N1CCOCC1
• InChI: InChI=1S/C20H22N2O/c1-15(22-11-13-23-14-12-22)16-5-7-17(8-6-16)18-3-2-4-20-19(18)9-10-21-20/h2-10,15,21H,11-14H2,1H3
• InChIKey: WBOOABBEZQVBRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[1-(morpholin-4-yl)ethyl]phenyl}-1H-indole
• IUPAC Traditional name: 4-{4-[1-(morpholin-4-yl)ethyl]phenyl}-1H-indole
• Synonyms: 4-[4-(1-morpholin-4-ylethyl)phenyl]-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.292198
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8268771
• LogD (pH = 7.4): 3.4806457
• Log P: 3.8587046
• Molar Refractivity: 94.3167 cm^3
• Polarizability: 39.197414 Å^3
• Polar Surface Area: 28.26 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: 4.08
• LOG S: -3.91
• Polar Surface Area: 28.26 Å^2
• Rotatable Bonds: 3