(3S,4S)-1-(1-benzofuran-2-ylmethyl)-4-methylpiperidine-3,4-diol

• ChemBase ID: 578524
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: c1(oc2c(c1)cccc2)CN1C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C15H19NO3/c1-15(18)6-7-16(10-14(15)17)9-12-8-11-4-2-3-5-13(11)19-12/h2-5,8,14,17-18H,6-7,9-10H2,1H3/t14-,15-/m0/s1
• InChIKey: IOOUCLVAGGDUJY-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(1-benzofuran-2-ylmethyl)-4-methylpiperidine-3,4-diol
• IUPAC Traditional name: (3S,4S)-1-(1-benzofuran-2-ylmethyl)-4-methylpiperidine-3,4-diol
• Synonyms: (3S*,4S*)-1-(1-benzofuran-2-ylmethyl)-4-methylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.479687
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7890602
• LogD (pH = 7.4): -0.015977846
• Log P: 0.90210867
• Molar Refractivity: 72.7789 cm^3
• Polarizability: 29.630436 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.37
• LOG S: -1.27
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 2