(3S,4S)-1-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]-4-(3-methoxyphenyl)piperidin-3-ol

• ChemBase ID: 513987
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: c1(nc2c(n1CC)cccc2)CN1C[C@H]([C@H](c2cc(OC)ccc2)CC1)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CCN(C[C@H]1O)Cc1nc2c(n1CC)cccc2
• InChI: InChI=1S/C22H27N3O2/c1-3-25-20-10-5-4-9-19(20)23-22(25)15-24-12-11-18(21(26)14-24)16-7-6-8-17(13-16)27-2/h4-10,13,18,21,26H,3,11-12,14-15H2,1-2H3/t18-,21+/m0/s1
• InChIKey: VZLOIDFBCMDDIS-GHTZIAJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]-4-(3-methoxyphenyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[(1-ethyl-1,3-benzodiazol-2-yl)methyl]-4-(3-methoxyphenyl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1-[(1-ethyl-1H-benzimidazol-2-yl)methyl]-4-(3-methoxyphenyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4565735
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0071106
• LogD (pH = 7.4): 2.6313262
• Log P: 2.9711194
• Molar Refractivity: 107.0168 cm^3
• Polarizability: 42.77227 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.36
• LOG S: -3.73
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 5