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

• ChemBase ID: 749460
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: N1(C(=O)C(N)(C)C)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)C(N)(C)C
• InChI: InChI=1S/C19H24N2O2/c1-19(2,20)18(23)21-10-9-16(17(22)12-21)15-8-7-13-5-3-4-6-14(13)11-15/h3-8,11,16-17,22H,9-10,12,20H2,1-2H3/t16-,17+/m0/s1
• InChIKey: CHIIAJXPOZGKJV-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.462005
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0223466
• LogD (pH = 7.4): 0.5051275
• Log P: 1.7581801
• Molar Refractivity: 91.3465 cm^3
• Polarizability: 37.06147 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.08
• LOG S: -3.25
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 2