N-[2-({4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}methyl)quinolin-6-yl]acetamide

• ChemBase ID: 730728
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: n1(c(ncc1)C)CC1CCN(Cc2nc3c(cc(NC(=O)C)cc3)cc2)CC1
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)ccc(n2)CN1CCC(CC1)Cn1ccnc1C
• InChI: InChI=1S/C22H27N5O/c1-16-23-9-12-27(16)14-18-7-10-26(11-8-18)15-21-4-3-19-13-20(24-17(2)28)5-6-22(19)25-21/h3-6,9,12-13,18H,7-8,10-11,14-15H2,1-2H3,(H,24,28)
• InChIKey: JKJTUAVDQTTYAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-({4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}methyl)quinolin-6-yl]acetamide
• IUPAC Traditional name: N-[2-({4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl}methyl)quinolin-6-yl]acetamide
• Synonyms: N-[2-({4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}methyl)quinolin-6-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.312737
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4584366
• LogD (pH = 7.4): 0.9653306
• Log P: 1.8902335
• Molar Refractivity: 111.494 cm^3
• Polarizability: 43.6164 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.38
• LOG S: -3.13
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5