5-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}isoquinoline

• ChemBase ID: 568143
• Molecular Formular: C24H26N2O3
• Molecular Mass: 390.47484
• Monoisotopic Mass: 390.1943427
• SMILES: C(=O)(C1CN(Cc2c3c(cncc3)ccc2)CCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C24H26N2O3/c1-28-22-9-8-17(13-23(22)29-2)24(27)20-7-4-12-26(16-20)15-19-6-3-5-18-14-25-11-10-21(18)19/h3,5-6,8-11,13-14,20H,4,7,12,15-16H2,1-2H3
• InChIKey: QBINGCHOTFZKRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}isoquinoline
• IUPAC Traditional name: 5-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}isoquinoline
• Synonyms: (3,4-dimethoxyphenyl)[1-(5-isoquinolinylmethyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.540419
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.42632058
• LogD (pH = 7.4): 2.204662
• Log P: 3.3543615
• Molar Refractivity: 113.8654 cm^3
• Polarizability: 45.33273 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.71
• LOG S: -2.72
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4