methyl (2R,4S)-4-hydroxy-1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidine-2-carboxylate

• ChemBase ID: 836288
• Molecular Formular: C17H23NO4S
• Molecular Mass: 337.43382
• Monoisotopic Mass: 337.13477922
• SMILES: N1([C@@H](C(=O)OC)C[C@H](CC1)O)Cc1sc(C#CC(O)(C)C)cc1
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C17H23NO4S/c1-17(2,21)8-6-13-4-5-14(23-13)11-18-9-7-12(19)10-15(18)16(20)22-3/h4-5,12,15,19,21H,7,9-11H2,1-3H3/t12-,15+/m0/s1
• InChIKey: WCXLHCPRZXAMNS-SWLSCSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R,4S)-4-hydroxy-1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidine-2-carboxylate
• IUPAC Traditional name: methyl (2R,4S)-4-hydroxy-1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidine-2-carboxylate
• Synonyms: methyl (2R*,4S*)-4-hydroxy-1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-thienyl]methyl}piperidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.635841
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.91733336
• LogD (pH = 7.4): 1.501479
• Log P: 1.5175025
• Molar Refractivity: 87.1028 cm^3
• Polarizability: 34.662067 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.2
• LOG S: -0.83
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 6