1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one

• ChemBase ID: 720317
• Molecular Formular: C20H24FN3O2
• Molecular Mass: 357.4218632
• Monoisotopic Mass: 357.18525524
• SMILES: N1(C(=O)CN(Cc2cnccc2)C)C[C@H]([C@@H](CC1)c1ccc(cc1)F)O
• Canonical SMILES: CN(CC(=O)N1CC[C@H]([C@@H](C1)O)c1ccc(cc1)F)Cc1cccnc1
• InChI: InChI=1S/C20H24FN3O2/c1-23(12-15-3-2-9-22-11-15)14-20(26)24-10-8-18(19(25)13-24)16-4-6-17(21)7-5-16/h2-7,9,11,18-19,25H,8,10,12-14H2,1H3/t18-,19+/m0/s1
• InChIKey: KMHDSQLGCUVIPK-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one
• IUPAC Traditional name: 1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
• Synonyms: (3S*,4S*)-4-(4-fluorophenyl)-1-{[methyl(pyridin-3-ylmethyl)amino]acetyl}piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.472921
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.025145873
• LogD (pH = 7.4): 1.1473085
• Log P: 1.2323042
• Molar Refractivity: 98.4305 cm^3
• Polarizability: 37.87944 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.84
• LOG S: -2.08
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5