(3S,4S)-1-{[5-(hydroxymethyl)furan-2-yl]methyl}-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase ID: 553629
• Molecular Formular: C21H23NO3
• Molecular Mass: 337.41222
• Monoisotopic Mass: 337.1677936
• SMILES: N1(C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O)Cc1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)CN1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H23NO3/c23-14-19-8-7-18(25-19)12-22-10-9-20(21(24)13-22)17-6-5-15-3-1-2-4-16(15)11-17/h1-8,11,20-21,23-24H,9-10,12-14H2/t20-,21+/m0/s1
• InChIKey: TWBAGUITPUKZLD-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{[5-(hydroxymethyl)furan-2-yl]methyl}-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-{[5-(hydroxymethyl)furan-2-yl]methyl}-4-(naphthalen-2-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1-{[5-(hydroxymethyl)-2-furyl]methyl}-4-(2-naphthyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.653104
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.24134472
• LogD (pH = 7.4): 1.5327798
• Log P: 2.3912566
• Molar Refractivity: 98.2053 cm^3
• Polarizability: 39.148266 Å^3
• Polar Surface Area: 56.84 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: 2.79
• LOG S: -3.03
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 4