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

• ChemBase ID: 573662
• Molecular Formular: C19H21N3O
• Molecular Mass: 307.38954
• Monoisotopic Mass: 307.16846231
• SMILES: N1(C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O)Cc1ncc[nH]1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)Cc1ncc[nH]1
• InChI: InChI=1S/C19H21N3O/c23-18-12-22(13-19-20-8-9-21-19)10-7-17(18)16-6-5-14-3-1-2-4-15(14)11-16/h1-6,8-9,11,17-18,23H,7,10,12-13H2,(H,20,21)/t17-,18+/m0/s1
• InChIKey: XAGSWOFQVHYLON-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.612298
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.648618
• LogD (pH = 7.4): 1.9502596
• Log P: 2.1330552
• Molar Refractivity: 91.4028 cm^3
• Polarizability: 36.67362 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.48
• LOG S: -2.55
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 3