(2S)-2-hydroxy-2-phenyl-1-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 666534
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: n1(c(ncc1)C1CCN(C(=O)[C@H](c2ccccc2)O)CC1)Cc1cnccc1
• Canonical SMILES: O[C@H](C(=O)N1CCC(CC1)c1nccn1Cc1cccnc1)c1ccccc1
• InChI: InChI=1S/C22H24N4O2/c27-20(18-6-2-1-3-7-18)22(28)25-12-8-19(9-13-25)21-24-11-14-26(21)16-17-5-4-10-23-15-17/h1-7,10-11,14-15,19-20,27H,8-9,12-13,16H2/t20-/m0/s1
• InChIKey: YKHBLHNQNDOAEC-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-hydroxy-2-phenyl-1-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: (2S)-2-hydroxy-2-phenyl-1-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• Synonyms: (1S)-2-oxo-1-phenyl-2-{4-[1-(3-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}ethanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -1.71
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 1.25

JChem

• Molar Refractivity: 106.8635 cm^3
• Polarizability: 41.175095 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.451613
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.712255
• LogD (pH = 7.4): 1.510182
• Log P: 1.5410188