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

• ChemBase ID: 865840
• Molecular Formular: C18H21NO2
• Molecular Mass: 283.36484
• Monoisotopic Mass: 283.15722892
• SMILES: N1(C(=O)CC)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: CCC(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C18H21NO2/c1-2-18(21)19-10-9-16(17(20)12-19)15-8-7-13-5-3-4-6-14(13)11-15/h3-8,11,16-17,20H,2,9-10,12H2,1H3/t16-,17+/m0/s1
• InChIKey: PRCHTGQSRJMTGT-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]propan-1-one
• Synonyms: (3S*,4S*)-4-(2-naphthyl)-1-propionylpiperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.462102
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3813157
• LogD (pH = 7.4): 2.3813157
• Log P: 2.3813157
• Molar Refractivity: 83.4065 cm^3
• Polarizability: 33.694477 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.65
• LOG S: -3.53
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2