1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-2-(methylamino)ethan-1-one

• ChemBase ID: 785910
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: N1(C(=O)CNC)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: CNCC(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C18H22N2O2/c1-19-11-18(22)20-9-8-16(17(21)12-20)15-7-6-13-4-2-3-5-14(13)10-15/h2-7,10,16-17,19,21H,8-9,11-12H2,1H3/t16-,17+/m0/s1
• InChIKey: WCCHJAIJWUVZHE-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-2-(methylamino)ethan-1-one
• IUPAC Traditional name: 1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-2-(methylamino)ethanone
• Synonyms: (3S*,4S*)-1-(N-methylglycyl)-4-(2-naphthyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.462035
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7866455
• LogD (pH = 7.4): -0.23515081
• Log P: 1.1892304
• Molar Refractivity: 86.9139 cm^3
• Polarizability: 35.215412 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.62
• LOG S: -2.76
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3