8-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}quinoline

• ChemBase ID: 676053
• Molecular Formular: C24H26N2O3
• Molecular Mass: 390.47484
• Monoisotopic Mass: 390.1943427
• SMILES: C(=O)(C1CN(Cc2c3ncccc3ccc2)CCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C24H26N2O3/c1-28-21-11-10-18(14-22(21)29-2)24(27)20-9-5-13-26(16-20)15-19-7-3-6-17-8-4-12-25-23(17)19/h3-4,6-8,10-12,14,20H,5,9,13,15-16H2,1-2H3
• InChIKey: KTVBVZBHMAXCQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}quinoline
• IUPAC Traditional name: 8-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}quinoline
• Synonyms: (3,4-dimethoxyphenyl)[1-(8-quinolinylmethyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.540405
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.90977615
• LogD (pH = 7.4): 2.6696033
• Log P: 3.740212
• Molar Refractivity: 113.4934 cm^3
• Polarizability: 45.3387 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: -3.13
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4