7-fluoro-2-methyl-N-[1-(pyrimidin-2-yl)piperidin-3-yl]quinoline-4-carboxamide

• ChemBase ID: 666193
• Molecular Formular: C20H20FN5O
• Molecular Mass: 365.4041032
• Monoisotopic Mass: 365.16518851
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)NC1CN(c2ncccn2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)NC1CCCN(C1)c1ncccn1)C
• InChI: InChI=1S/C20H20FN5O/c1-13-10-17(16-6-5-14(21)11-18(16)24-13)19(27)25-15-4-2-9-26(12-15)20-22-7-3-8-23-20/h3,5-8,10-11,15H,2,4,9,12H2,1H3,(H,25,27)
• InChIKey: PLZBSLSNYIJCLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-2-methyl-N-[1-(pyrimidin-2-yl)piperidin-3-yl]quinoline-4-carboxamide
• IUPAC Traditional name: 7-fluoro-2-methyl-N-[1-(pyrimidin-2-yl)piperidin-3-yl]quinoline-4-carboxamide
• Synonyms: 7-fluoro-2-methyl-N-[1-(2-pyrimidinyl)-3-piperidinyl]-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1185255
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6064794
• LogD (pH = 7.4): 2.609851
• Log P: 2.6098938
• Molar Refractivity: 101.1014 cm^3
• Polarizability: 38.620354 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.99
• LOG S: -4.42
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 3