(3S,4S)-1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}piperidine-3,4-diol

• ChemBase ID: 725772
• Molecular Formular: C15H21NO3S
• Molecular Mass: 295.39714
• Monoisotopic Mass: 295.12421454
• SMILES: c1(sc2c(c1)CCCCC2)C(=O)N1C[C@@H]([C@H](CC1)O)O
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)C(=O)c1cc2c(s1)CCCCC2
• InChI: InChI=1S/C15H21NO3S/c17-11-6-7-16(9-12(11)18)15(19)14-8-10-4-2-1-3-5-13(10)20-14/h8,11-12,17-18H,1-7,9H2/t11-,12-/m0/s1
• InChIKey: UILSHCVPWWLQQA-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}piperidine-3,4-diol
• IUPAC Traditional name: (3S,4S)-1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}piperidine-3,4-diol
• Synonyms: (3S*,4S*)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-ylcarbonyl)piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 78.6624 cm^3
• Polarizability: 29.91777 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 13.645928
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8411468
• LogD (pH = 7.4): 1.8411466
• Log P: 1.8411468

供应商提供(Chembridge)

• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 1
• H Acceptors: 3
• H Donor: 2
• Log P: 1.85
• LOG S: -2.93