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

• ChemBase ID: 382945
• Molecular Formular: C18H23NO4
• Molecular Mass: 317.37952
• Monoisotopic Mass: 317.16270822
• SMILES: N1(C[C@H]([C@H](c2cc(OC)ccc2)CC1)O)Cc1oc(cc1)CO
• Canonical SMILES: COc1cccc(c1)[C@@H]1CCN(C[C@H]1O)Cc1ccc(o1)CO
• InChI: InChI=1S/C18H23NO4/c1-22-14-4-2-3-13(9-14)17-7-8-19(11-18(17)21)10-15-5-6-16(12-20)23-15/h2-6,9,17-18,20-21H,7-8,10-12H2,1H3/t17-,18+/m0/s1
• InChIKey: OVRSZAGGNNISJT-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.651947
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2707485
• LogD (pH = 7.4): 0.49814755
• Log P: 1.2441087
• Molar Refractivity: 88.2183 cm^3
• Polarizability: 34.149887 Å^3
• Polar Surface Area: 66.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.53
• LOG S: -1.81
• Polar Surface Area: 66.07 Å^2
• Rotatable Bonds: 5