8-methyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase ID: 595657
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(c(=O)c2c([nH]c1)c(ccc2)C)C(=O)NC1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)c1c[nH]c2c(c1=O)cccc2C
• InChI: InChI=1S/C22H30N4O2/c1-15-5-3-7-18-20(15)23-13-19(21(18)27)22(28)24-16-6-4-10-26(14-16)17-8-11-25(2)12-9-17/h3,5,7,13,16-17H,4,6,8-12,14H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: IFVJWVWTQXMXLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC Traditional name: 8-methyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-4-oxo-1H-quinoline-3-carboxamide
• Synonyms: 8-methyl-N-(1'-methyl-1,4'-bipiperidin-3-yl)-4-oxo-1,4-dihydro-3-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.076943
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3103743
• LogD (pH = 7.4): 0.16353136
• Log P: 0.8394708
• Molar Refractivity: 113.5345 cm^3
• Polarizability: 42.736626 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.01
• LOG S: -4.56
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 3