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

• ChemBase ID: 533461
• Molecular Formular: C18H27FN4O3
• Molecular Mass: 366.4303832
• Monoisotopic Mass: 366.20671896
• SMILES: C(=O)(Nc1cc(NC(=O)CC)ccc1F)NCCN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)CCNC(=O)Nc1cc(ccc1F)NC(=O)CC
• InChI: InChI=1S/C18H27FN4O3/c1-2-17(25)21-14-5-6-15(19)16(10-14)22-18(26)20-7-9-23-8-3-4-13(11-23)12-24/h5-6,10,13,24H,2-4,7-9,11-12H2,1H3,(H,21,25)(H2,20,22,26)
• InChIKey: LWCCDLAGTWPWQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.407151
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.5978951
• LogD (pH = 7.4): 0.17607015
• Log P: 1.0208964
• Molar Refractivity: 100.6633 cm^3
• Polarizability: 37.09551 Å^3
• Polar Surface Area: 93.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.56
• LOG S: -3.2
• Polar Surface Area: 93.7 Å^2
• Rotatable Bonds: 7