N-[4-fluoro-3-({[1-(pyrimidin-2-yl)piperidin-3-yl]carbamoyl}amino)phenyl]propanamide

• ChemBase ID: 527335
• Molecular Formular: C19H23FN6O2
• Molecular Mass: 386.4233232
• Monoisotopic Mass: 386.18665223
• SMILES: N1(c2ncccn2)CC(NC(=O)Nc2cc(NC(=O)CC)ccc2F)CCC1
• Canonical SMILES: CCC(=O)Nc1ccc(c(c1)NC(=O)NC1CCCN(C1)c1ncccn1)F
• InChI: InChI=1S/C19H23FN6O2/c1-2-17(27)23-13-6-7-15(20)16(11-13)25-19(28)24-14-5-3-10-26(12-14)18-21-8-4-9-22-18/h4,6-9,11,14H,2-3,5,10,12H2,1H3,(H,23,27)(H2,24,25,28)
• InChIKey: OKBIHLNQCAXAAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-fluoro-3-({[1-(pyrimidin-2-yl)piperidin-3-yl]carbamoyl}amino)phenyl]propanamide
• IUPAC Traditional name: N-[4-fluoro-3-({[1-(pyrimidin-2-yl)piperidin-3-yl]carbamoyl}amino)phenyl]propanamide
• Synonyms: N-[4-fluoro-3-({[(1-pyrimidin-2-ylpiperidin-3-yl)amino]carbonyl}amino)phenyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.3924
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.3104682
• LogD (pH = 7.4): 2.3125703
• Log P: 2.3126397
• Molar Refractivity: 106.5398 cm^3
• Polarizability: 38.3832 Å^3
• Polar Surface Area: 99.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.75
• LOG S: -4.37
• Polar Surface Area: 99.25 Å^2
• Rotatable Bonds: 5