N-{[(3S,4S)-3-hydroxy-1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]methyl}-3-phenylpropanamide

• ChemBase ID: 590459
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: N1(C[C@H]([C@H](CNC(=O)CCc2ccccc2)CC1)O)Cc1ncc[nH]1
• Canonical SMILES: O=C(CCc1ccccc1)NC[C@@H]1CCN(C[C@H]1O)Cc1ncc[nH]1
• InChI: InChI=1S/C19H26N4O2/c24-17-13-23(14-18-20-9-10-21-18)11-8-16(17)12-22-19(25)7-6-15-4-2-1-3-5-15/h1-5,9-10,16-17,24H,6-8,11-14H2,(H,20,21)(H,22,25)/t16-,17+/m0/s1
• InChIKey: IPZWLZZSQGQHDZ-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(3S,4S)-3-hydroxy-1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]methyl}-3-phenylpropanamide
• IUPAC Traditional name: N-{[(3S,4S)-3-hydroxy-1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]methyl}-3-phenylpropanamide
• Synonyms: N-{[(3S*,4S*)-3-hydroxy-1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]methyl}-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.612938
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.592437
• LogD (pH = 7.4): 0.50443804
• Log P: 0.6055258
• Molar Refractivity: 97.1117 cm^3
• Polarizability: 37.775677 Å^3
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.51
• LOG S: -2.13
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 7