2-[(4-fluorophenyl)methyl]-4-{[1-(pyridin-4-yl)-1H-pyrrol-2-yl]methyl}morpholine

• ChemBase ID: 377221
• Molecular Formular: C21H22FN3O
• Molecular Mass: 351.4172832
• Monoisotopic Mass: 351.17469056
• SMILES: n1(c(CN2CC(OCC2)Cc2ccc(F)cc2)ccc1)c1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CC1OCCN(C1)Cc1cccn1c1ccncc1
• InChI: InChI=1S/C21H22FN3O/c22-18-5-3-17(4-6-18)14-21-16-24(12-13-26-21)15-20-2-1-11-25(20)19-7-9-23-10-8-19/h1-11,21H,12-16H2
• InChIKey: FMTPJUGHPUPOIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-fluorophenyl)methyl]-4-{[1-(pyridin-4-yl)-1H-pyrrol-2-yl]methyl}morpholine
• IUPAC Traditional name: 2-[(4-fluorophenyl)methyl]-4-{[1-(pyridin-4-yl)pyrrol-2-yl]methyl}morpholine
• Synonyms: 2-(4-fluorobenzyl)-4-{[1-(4-pyridinyl)-1H-pyrrol-2-yl]methyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.248733
• LogD (pH = 7.4): 2.78486
• Log P: 3.5755928
• Molar Refractivity: 110.4024 cm^3
• Polarizability: 39.11013 Å^3
• Polar Surface Area: 30.29 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: 2.73
• LOG S: -3.09
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 5