1-methyl-4-oxo-N-[(1-propylpiperidin-3-yl)methyl]-1,4-dihydroquinoline-3-carboxamide

• ChemBase ID: 864271
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)NCC1CN(CCC1)CCC
• Canonical SMILES: CCCN1CCCC(C1)CNC(=O)c1cn(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C20H27N3O2/c1-3-10-23-11-6-7-15(13-23)12-21-20(25)17-14-22(2)18-9-5-4-8-16(18)19(17)24/h4-5,8-9,14-15H,3,6-7,10-13H2,1-2H3,(H,21,25)
• InChIKey: SITGAXWHXNOUNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-oxo-N-[(1-propylpiperidin-3-yl)methyl]-1,4-dihydroquinoline-3-carboxamide
• IUPAC Traditional name: 1-methyl-4-oxo-N-[(1-propylpiperidin-3-yl)methyl]quinoline-3-carboxamide
• Synonyms: 1-methyl-4-oxo-N-[(1-propylpiperidin-3-yl)methyl]-1,4-dihydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.424383
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9152525
• LogD (pH = 7.4): 0.7448277
• Log P: 2.1981328
• Molar Refractivity: 101.4896 cm^3
• Polarizability: 38.331623 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.77
• LOG S: -3.2
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 5