2-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}quinoline

• ChemBase ID: 488299
• Molecular Formular: C24H26N2O3
• Molecular Mass: 390.47484
• Monoisotopic Mass: 390.1943427
• SMILES: C(=O)(C1CN(Cc2nc3c(cc2)cccc3)CCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)C(=O)C1CCCN(C1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C24H26N2O3/c1-28-22-12-10-18(14-23(22)29-2)24(27)19-7-5-13-26(15-19)16-20-11-9-17-6-3-4-8-21(17)25-20/h3-4,6,8-12,14,19H,5,7,13,15-16H2,1-2H3
• InChIKey: CMPZFRMIOVCDQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}quinoline
• IUPAC Traditional name: 2-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}quinoline
• Synonyms: (3,4-dimethoxyphenyl)[1-(2-quinolinylmethyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Log P: 3.8216836
• Molar Refractivity: 112.9712 cm^3
• Polarizability: 45.338795 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 16.539621
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0732808
• LogD (pH = 7.4): 3.589991

供应商提供(Chembridge)

• Log P: 3.92
• LOG S: -3.24
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0