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

• ChemBase ID: 447148
• Molecular Formular: C22H25N3
• Molecular Mass: 331.454
• Monoisotopic Mass: 331.20484782
• SMILES: N1(Cc2c3c(cncc3)ccc2)CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C22H25N3/c1-18-4-2-5-19(14-18)16-24-10-12-25(13-11-24)17-21-7-3-6-20-15-23-9-8-22(20)21/h2-9,14-15H,10-13,16-17H2,1H3
• InChIKey: WJMINGBMTAJGLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.747527
• LogD (pH = 7.4): 2.5471156
• Log P: 3.771461
• Molar Refractivity: 104.5979 cm^3
• Polarizability: 41.82146 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: 2.65
• LOG S: -2.87
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4