(3S,4S)-1-(1H-imidazol-2-ylmethyl)-4-(3-methoxyphenyl)piperidin-3-ol

• ChemBase ID: 345934
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: N1(C[C@H]([C@H](c2cc(OC)ccc2)CC1)O)Cc1ncc[nH]1
• Canonical SMILES: COc1cccc(c1)[C@@H]1CCN(C[C@H]1O)Cc1ncc[nH]1
• InChI: InChI=1S/C16H21N3O2/c1-21-13-4-2-3-12(9-13)14-5-8-19(10-15(14)20)11-16-17-6-7-18-16/h2-4,6-7,9,14-15,20H,5,8,10-11H2,1H3,(H,17,18)/t14-,15+/m0/s1
• InChIKey: HKZAEFPANZJNDA-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(1H-imidazol-2-ylmethyl)-4-(3-methoxyphenyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(1H-imidazol-2-ylmethyl)-4-(3-methoxyphenyl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1-(1H-imidazol-2-ylmethyl)-4-(3-methoxyphenyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.612192
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3745658
• LogD (pH = 7.4): 0.84341085
• Log P: 0.9859071
• Molar Refractivity: 81.4158 cm^3
• Polarizability: 31.638607 Å^3
• Polar Surface Area: 61.38 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: 1.22
• LOG S: -1.33
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 4