3-({2-[(4-fluorophenyl)methyl]morpholin-4-yl}methyl)-1H-indole

• ChemBase ID: 524600
• Molecular Formular: C20H21FN2O
• Molecular Mass: 324.3919432
• Monoisotopic Mass: 324.16379152
• SMILES: c1(c[nH]c2c1cccc2)CN1CC(OCC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CC1OCCN(C1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H21FN2O/c21-17-7-5-15(6-8-17)11-18-14-23(9-10-24-18)13-16-12-22-20-4-2-1-3-19(16)20/h1-8,12,18,22H,9-11,13-14H2
• InChIKey: XOYRYFCHOIUBAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2-[(4-fluorophenyl)methyl]morpholin-4-yl}methyl)-1H-indole
• IUPAC Traditional name: 3-({2-[(4-fluorophenyl)methyl]morpholin-4-yl}methyl)-1H-indole
• Synonyms: 3-{[2-(4-fluorobenzyl)-4-morpholinyl]methyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.973087
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8018647
• LogD (pH = 7.4): 3.5150607
• Log P: 4.0105076
• Molar Refractivity: 94.0159 cm^3
• Polarizability: 37.248283 Å^3
• Polar Surface Area: 28.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.11
• LOG S: -4.42
• Polar Surface Area: 28.26 Å^2
• Rotatable Bonds: 4