N-[2-({3-[benzyl(methyl)amino]piperidin-1-yl}methyl)quinolin-6-yl]acetamide

• ChemBase ID: 661402
• Molecular Formular: C25H30N4O
• Molecular Mass: 402.5319
• Monoisotopic Mass: 402.2419616
• SMILES: n1c2c(cc(NC(=O)C)cc2)ccc1CN1CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)ccc(n2)CN1CCCC(C1)N(Cc1ccccc1)C
• InChI: InChI=1S/C25H30N4O/c1-19(30)26-22-12-13-25-21(15-22)10-11-23(27-25)17-29-14-6-9-24(18-29)28(2)16-20-7-4-3-5-8-20/h3-5,7-8,10-13,15,24H,6,9,14,16-18H2,1-2H3,(H,26,30)
• InChIKey: KTMQQEAXZKLCDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-({3-[benzyl(methyl)amino]piperidin-1-yl}methyl)quinolin-6-yl]acetamide
• IUPAC Traditional name: N-[2-({3-[benzyl(methyl)amino]piperidin-1-yl}methyl)quinolin-6-yl]acetamide
• Synonyms: N-[2-({3-[benzyl(methyl)amino]-1-piperidinyl}methyl)-6-quinolinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.312743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1783362
• LogD (pH = 7.4): 1.5894606
• Log P: 3.6001618
• Molar Refractivity: 122.7057 cm^3
• Polarizability: 48.545963 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.26
• LOG S: -3.44
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6