(3S,4S)-1-(1-benzothiophen-3-ylmethyl)-4-methylpiperidine-3,4-diol

• ChemBase ID: 861992
• Molecular Formular: C15H19NO2S
• Molecular Mass: 277.38186
• Monoisotopic Mass: 277.11364985
• SMILES: c1(csc2c1cccc2)CN1C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)Cc1csc2c1cccc2
• InChI: InChI=1S/C15H19NO2S/c1-15(18)6-7-16(9-14(15)17)8-11-10-19-13-5-3-2-4-12(11)13/h2-5,10,14,17-18H,6-9H2,1H3/t14-,15-/m0/s1
• InChIKey: HVLIBLGWDMZUMH-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.479829
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3222835
• LogD (pH = 7.4): 0.38475606
• Log P: 1.699009
• Molar Refractivity: 77.4004 cm^3
• Polarizability: 31.418451 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.08
• LOG S: -2.85
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 2