5-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)isoquinoline

• ChemBase ID: 536863
• Molecular Formular: C21H22FN3
• Molecular Mass: 335.4178832
• Monoisotopic Mass: 335.17977594
• SMILES: N1(Cc2c3c(cncc3)ccc2)CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C21H22FN3/c22-20-6-1-3-17(13-20)15-24-9-11-25(12-10-24)16-19-5-2-4-18-14-23-8-7-21(18)19/h1-8,13-14H,9-12,15-16H2
• InChIKey: LIFALFBSROLGKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)isoquinoline
• IUPAC Traditional name: 5-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)isoquinoline
• Synonyms: 5-{[4-(3-fluorobenzyl)-1-piperazinyl]methyl}isoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6447575
• LogD (pH = 7.4): 2.4568353
• Log P: 3.4007416
• Molar Refractivity: 99.7731 cm^3
• Polarizability: 39.59645 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.24
• LOG S: -2.55
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4