1-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}isoquinoline

• ChemBase ID: 403093
• Molecular Formular: C22H23N3O
• Molecular Mass: 345.43752
• Monoisotopic Mass: 345.18411237
• SMILES: C(=O)(c1c2c(ccn1)cccc2)N1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)c1nccc2c1cccc2
• InChI: InChI=1S/C22H23N3O/c1-17-5-4-6-18(15-17)16-24-11-13-25(14-12-24)22(26)21-20-8-3-2-7-19(20)9-10-23-21/h2-10,15H,11-14,16H2,1H3
• InChIKey: OYQAWRUWOHXZAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9887042
• LogD (pH = 7.4): 3.3636215
• Log P: 3.513907
• Molar Refractivity: 104.555 cm^3
• Polarizability: 41.201035 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.63
• LOG S: -3.52
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3