1-[(5,6,7-trimethoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidine-4-carboxamide

• ChemBase ID: 598649
• Molecular Formular: C19H25N3O5
• Molecular Mass: 375.4189
• Monoisotopic Mass: 375.17942092
• SMILES: c1(cc2c([nH]c1=O)cc(c(c2OC)OC)OC)CN1CCC(C(=O)N)CC1
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN1CCC(CC1)C(=O)N)c(=O)[nH]2
• InChI: InChI=1S/C19H25N3O5/c1-25-15-9-14-13(16(26-2)17(15)27-3)8-12(19(24)21-14)10-22-6-4-11(5-7-22)18(20)23/h8-9,11H,4-7,10H2,1-3H3,(H2,20,23)(H,21,24)
• InChIKey: CNBYBOBQMCIYHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5,6,7-trimethoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[(5,6,7-trimethoxy-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxamide
• Synonyms: 1-[(5,6,7-trimethoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.365438
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.361209
• LogD (pH = 7.4): -0.5884623
• Log P: 0.21382244
• Molar Refractivity: 102.7315 cm^3
• Polarizability: 38.649055 Å^3
• Polar Surface Area: 103.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.11
• LOG S: -2.88
• Polar Surface Area: 106.88 Å^2
• Rotatable Bonds: 6