N-[2-({3-[(4-fluorophenyl)amino]piperidin-1-yl}methyl)quinolin-6-yl]acetamide

• ChemBase ID: 865722
• Molecular Formular: C23H25FN4O
• Molecular Mass: 392.4692032
• Monoisotopic Mass: 392.20123966
• SMILES: n1c2c(cc(NC(=O)C)cc2)ccc1CN1CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)ccc(n2)CN1CCCC(C1)Nc1ccc(cc1)F
• InChI: InChI=1S/C23H25FN4O/c1-16(29)25-20-10-11-23-17(13-20)4-7-22(27-23)15-28-12-2-3-21(14-28)26-19-8-5-18(24)6-9-19/h4-11,13,21,26H,2-3,12,14-15H2,1H3,(H,25,29)
• InChIKey: UUOQGHKWRJCPIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-({3-[(4-fluorophenyl)amino]piperidin-1-yl}methyl)quinolin-6-yl]acetamide
• IUPAC Traditional name: N-[2-({3-[(4-fluorophenyl)amino]piperidin-1-yl}methyl)quinolin-6-yl]acetamide
• Synonyms: N-[2-({3-[(4-fluorophenyl)amino]-1-piperidinyl}methyl)-6-quinolinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.312737
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0087061
• LogD (pH = 7.4): 2.7367876
• Log P: 3.274245
• Molar Refractivity: 114.5732 cm^3
• Polarizability: 44.053646 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.15
• LOG S: -5.06
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 5