methyl (2R,4S)-4-hydroxy-1-{2-[(thiophen-2-ylmethyl)amino]benzoyl}piperidine-2-carboxylate

• ChemBase ID: 645281
• Molecular Formular: C19H22N2O4S
• Molecular Mass: 374.45398
• Monoisotopic Mass: 374.13002819
• SMILES: N1(C(=O)c2c(NCc3sccc3)cccc2)[C@@H](C(=O)OC)C[C@H](CC1)O
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1C(=O)c1ccccc1NCc1cccs1
• InChI: InChI=1S/C19H22N2O4S/c1-25-19(24)17-11-13(22)8-9-21(17)18(23)15-6-2-3-7-16(15)20-12-14-5-4-10-26-14/h2-7,10,13,17,20,22H,8-9,11-12H2,1H3/t13-,17+/m0/s1
• InChIKey: TWHJUBSOKCJPKF-SUMWQHHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R,4S)-4-hydroxy-1-{2-[(thiophen-2-ylmethyl)amino]benzoyl}piperidine-2-carboxylate
• IUPAC Traditional name: methyl (2R,4S)-4-hydroxy-1-{2-[(thiophen-2-ylmethyl)amino]benzoyl}piperidine-2-carboxylate
• Synonyms: methyl (2R*,4S*)-4-hydroxy-1-{2-[(2-thienylmethyl)amino]benzoyl}piperidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.14631
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.185206
• LogD (pH = 7.4): 2.1852634
• Log P: 2.185264
• Molar Refractivity: 100.9494 cm^3
• Polarizability: 37.9849 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.08
• LOG S: -2.85
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6