N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-3-phenyladamantane-1-carboxamide

• ChemBase ID: 848686
• Molecular Formular: C23H32N2O2
• Molecular Mass: 368.51238
• Monoisotopic Mass: 368.24637827
• SMILES: C12(C(=O)NC[C@H]3[C@H](O)CNCC3)CC3(CC(C1)CC(C2)C3)c1ccccc1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1CNC(=O)C12CC3CC(C1)CC(C2)(C3)c1ccccc1
• InChI: InChI=1S/C23H32N2O2/c26-20-14-24-7-6-18(20)13-25-21(27)23-11-16-8-17(12-23)10-22(9-16,15-23)19-4-2-1-3-5-19/h1-5,16-18,20,24,26H,6-15H2,(H,25,27)/t16?,17?,18-,20+,22?,23?/m0/s1
• InChIKey: HJAZMNFBKYFICK-OWUBRLMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-3-phenyladamantane-1-carboxamide
• IUPAC Traditional name: N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-3-phenyladamantane-1-carboxamide
• Synonyms: N-{[(3S*,4S*)-3-hydroxypiperidin-4-yl]methyl}-3-phenyladamantane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.526996
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.8589589
• LogD (pH = 7.4): 0.29711542
• Log P: 2.301373
• Molar Refractivity: 105.9144 cm^3
• Polarizability: 42.075554 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.47
• LOG S: -4.0
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4