5-{[3-(2-methoxybenzoyl)piperidin-1-yl]methyl}isoquinoline

• ChemBase ID: 326585
• Molecular Formular: C23H24N2O2
• Molecular Mass: 360.44886
• Monoisotopic Mass: 360.18377802
• SMILES: C(=O)(c1c(OC)cccc1)C1CN(Cc2c3c(cncc3)ccc2)CCC1
• Canonical SMILES: COc1ccccc1C(=O)C1CCCN(C1)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C23H24N2O2/c1-27-22-10-3-2-9-21(22)23(26)19-8-5-13-25(16-19)15-18-7-4-6-17-14-24-12-11-20(17)18/h2-4,6-7,9-12,14,19H,5,8,13,15-16H2,1H3
• InChIKey: MJAHYWDUVSKVBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(2-methoxybenzoyl)piperidin-1-yl]methyl}isoquinoline
• IUPAC Traditional name: 5-{[3-(2-methoxybenzoyl)piperidin-1-yl]methyl}isoquinoline
• Synonyms: [1-(5-isoquinolinylmethyl)-3-piperidinyl](2-methoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.025517
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6826599
• LogD (pH = 7.4): 2.4795203
• Log P: 3.5120327
• Molar Refractivity: 107.4022 cm^3
• Polarizability: 42.845375 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.03
• LOG S: -2.9
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4