3-[(2-fluorophenyl)formamido]-N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}propanamide

• ChemBase ID: 447426
• Molecular Formular: C19H28FN3O3
• Molecular Mass: 365.4423232
• Monoisotopic Mass: 365.21146999
• SMILES: c1(C(=O)NCCC(=O)NCCCN2C(CO)CCCC2)c(F)cccc1
• Canonical SMILES: OCC1CCCCN1CCCNC(=O)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C19H28FN3O3/c20-17-8-2-1-7-16(17)19(26)22-11-9-18(25)21-10-5-13-23-12-4-3-6-15(23)14-24/h1-2,7-8,15,24H,3-6,9-14H2,(H,21,25)(H,22,26)
• InChIKey: WBFGDSZFTSTFHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-fluorophenyl)formamido]-N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}propanamide
• IUPAC Traditional name: 3-[(2-fluorophenyl)formamido]-N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}propanamide
• Synonyms: 2-fluoro-N-[3-({3-[2-(hydroxymethyl)piperidin-1-yl]propyl}amino)-3-oxopropyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.247368
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.6016963
• LogD (pH = 7.4): -1.0292767
• Log P: 0.6206291
• Molar Refractivity: 98.7414 cm^3
• Polarizability: 37.589024 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.46
• LOG S: -3.11
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 9