3-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-N-[(2-fluorophenyl)methyl]propanamide

• ChemBase ID: 337663
• Molecular Formular: C16H23FN2O3
• Molecular Mass: 310.3638232
• Monoisotopic Mass: 310.16927083
• SMILES: [C@]1([C@H](CN(CCC(=O)NCc2c(F)cccc2)CC1)O)(O)C
• Canonical SMILES: O=C(NCc1ccccc1F)CCN1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C16H23FN2O3/c1-16(22)7-9-19(11-14(16)20)8-6-15(21)18-10-12-4-2-3-5-13(12)17/h2-5,14,20,22H,6-11H2,1H3,(H,18,21)/t14-,16+/m0/s1
• InChIKey: OSUUOJZSJCWSRG-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-N-[(2-fluorophenyl)methyl]propanamide
• IUPAC Traditional name: 3-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-N-[(2-fluorophenyl)methyl]propanamide
• Synonyms: 3-[(3S*,4R*)-3,4-dihydroxy-4-methylpiperidin-1-yl]-N-(2-fluorobenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.463992
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.8525822
• LogD (pH = 7.4): -1.1202092
• Log P: 0.097415596
• Molar Refractivity: 81.7796 cm^3
• Polarizability: 31.685778 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.32
• LOG S: -3.05
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 5