3-[(dimethylamino)methyl]-N-(3-acetamido-4-fluorophenyl)-3-hydroxypiperidine-1-carboxamide

• ChemBase ID: 443433
• Molecular Formular: C17H25FN4O3
• Molecular Mass: 352.4038032
• Monoisotopic Mass: 352.1910689
• SMILES: C(=O)(N1CC(CN(C)C)(O)CCC1)Nc1cc(NC(=O)C)c(cc1)F
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)Nc1ccc(c(c1)NC(=O)C)F)C
• InChI: InChI=1S/C17H25FN4O3/c1-12(23)19-15-9-13(5-6-14(15)18)20-16(24)22-8-4-7-17(25,11-22)10-21(2)3/h5-6,9,25H,4,7-8,10-11H2,1-3H3,(H,19,23)(H,20,24)
• InChIKey: WBCDMPBCABENBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethylamino)methyl]-N-(3-acetamido-4-fluorophenyl)-3-hydroxypiperidine-1-carboxamide
• IUPAC Traditional name: 3-[(dimethylamino)methyl]-N-(3-acetamido-4-fluorophenyl)-3-hydroxypiperidine-1-carboxamide
• Synonyms: N-[3-(acetylamino)-4-fluorophenyl]-3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 3
• Log P: -0.24
• LOG S: -2.88
• Polar Surface Area: 84.91 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 11.912147
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.7739658
• LogD (pH = 7.4): -1.1769761
• Log P: 0.42305085
• Molar Refractivity: 95.8827 cm^3
• Polarizability: 35.26555 Å^3
• Polar Surface Area: 84.91 Å^2
• Rotatable Bonds: 4