6-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}quinoline

• ChemBase ID: 344878
• Molecular Formular: C24H26N2O3
• Molecular Mass: 390.47484
• Monoisotopic Mass: 390.1943427
• SMILES: C(=O)(C1CN(Cc2cc3c(nccc3)cc2)CCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)C(=O)C1CCCN(C1)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C24H26N2O3/c1-28-22-10-8-19(14-23(22)29-2)24(27)20-6-4-12-26(16-20)15-17-7-9-21-18(13-17)5-3-11-25-21/h3,5,7-11,13-14,20H,4,6,12,15-16H2,1-2H3
• InChIKey: GZVVDNHVGLENKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}quinoline
• IUPAC Traditional name: 6-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}quinoline
• Synonyms: (3,4-dimethoxyphenyl)[1-(6-quinolinylmethyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.540422
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0410786
• LogD (pH = 7.4): 2.8264785
• Log P: 3.740212
• Molar Refractivity: 113.4934 cm^3
• Polarizability: 45.33762 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: 3.92
• LOG S: -3.29
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4