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

• ChemBase ID: 681483
• Molecular Formular: C19H21N3O
• Molecular Mass: 307.38954
• Monoisotopic Mass: 307.16846231
• SMILES: n1c(c[nH]c1)CN1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)Cc1c[nH]cn1
• InChI: InChI=1S/C19H21N3O/c23-19-12-22(11-17-10-20-13-21-17)8-7-18(19)16-6-5-14-3-1-2-4-15(14)9-16/h1-6,9-10,13,18-19,23H,7-8,11-12H2,(H,20,21)/t18-,19+/m0/s1
• InChIKey: QRVWOBIMXWAYKI-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.896703
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.22261377
• LogD (pH = 7.4): 1.7386905
• Log P: 2.1413605
• Molar Refractivity: 91.5536 cm^3
• Polarizability: 36.67279 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: 1.49
• LOG S: -1.71
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 3