2-fluoro-N-methyl-5-({[1-(oxan-4-yl)piperidin-4-yl]carbamoyl}amino)benzamide

• ChemBase ID: 580062
• Molecular Formular: C19H27FN4O3
• Molecular Mass: 378.4410832
• Monoisotopic Mass: 378.20671896
• SMILES: c1(C(=O)NC)c(ccc(NC(=O)NC2CCN(CC2)C2CCOCC2)c1)F
• Canonical SMILES: CNC(=O)c1cc(ccc1F)NC(=O)NC1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C19H27FN4O3/c1-21-18(25)16-12-14(2-3-17(16)20)23-19(26)22-13-4-8-24(9-5-13)15-6-10-27-11-7-15/h2-3,12-13,15H,4-11H2,1H3,(H,21,25)(H2,22,23,26)
• InChIKey: OKPMMTYEUCIZDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-methyl-5-({[1-(oxan-4-yl)piperidin-4-yl]carbamoyl}amino)benzamide
• IUPAC Traditional name: 2-fluoro-N-methyl-5-({[1-(oxan-4-yl)piperidin-4-yl]carbamoyl}amino)benzamide
• Synonyms: 2-fluoro-N-methyl-5-[({[1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl]amino}carbonyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.750386
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.0302002
• LogD (pH = 7.4): -1.62333
• Log P: 0.30609724
• Molar Refractivity: 102.6125 cm^3
• Polarizability: 38.084515 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.57
• LOG S: -4.15
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 4