1-[(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2,2-diphenylethan-1-one

• ChemBase ID: 664510
• Molecular Formular: C24H30N2O3
• Molecular Mass: 394.5066
• Monoisotopic Mass: 394.22564283
• SMILES: N1(C(=O)C(c2ccccc2)c2ccccc2)C[C@H]([C@H](N2CCC(CC2)O)CC1)O
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)C(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H30N2O3/c27-20-11-14-25(15-12-20)21-13-16-26(17-22(21)28)24(29)23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,20-23,27-28H,11-17H2/t21-,22-/m1/s1
• InChIKey: ICODONPKNRRTTL-FGZHOGPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2,2-diphenylethan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2,2-diphenylethanone
• Synonyms: (3'R*,4'R*)-1'-(diphenylacetyl)-1,4'-bipiperidine-3',4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.161192
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4061823
• LogD (pH = 7.4): 0.31335798
• Log P: 1.5827649
• Molar Refractivity: 113.9232 cm^3
• Polarizability: 44.53469 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.32
• LOG S: -2.9
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 4