1-benzyl-6-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}-1H-indole

• ChemBase ID: 588907
• Molecular Formular: C23H27N3O
• Molecular Mass: 361.47998
• Monoisotopic Mass: 361.2154125
• SMILES: n1(c2c(cc1)ccc(c2)CN1CC(N2CCOCC2)C1)Cc1ccccc1
• Canonical SMILES: O1CCN(CC1)C1CN(C1)Cc1ccc2c(c1)n(cc2)Cc1ccccc1
• InChI: InChI=1S/C23H27N3O/c1-2-4-19(5-3-1)16-26-9-8-21-7-6-20(14-23(21)26)15-24-17-22(18-24)25-10-12-27-13-11-25/h1-9,14,22H,10-13,15-18H2
• InChIKey: DONWUXIQKUIWJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-6-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}-1H-indole
• IUPAC Traditional name: 1-benzyl-6-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}indole
• Synonyms: 1-benzyl-6-[(3-morpholin-4-ylazetidin-1-yl)methyl]-1H-indole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5050162
• LogD (pH = 7.4): 3.1991463
• Log P: 3.64994
• Molar Refractivity: 109.9913 cm^3
• Polarizability: 43.989132 Å^3
• Polar Surface Area: 20.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.23
• LOG S: -2.73
• Polar Surface Area: 20.64 Å^2
• Rotatable Bonds: 5