methyl (2R,4S)-4-hydroxy-1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}piperidine-2-carboxylate

• ChemBase ID: 781881
• Molecular Formular: C18H23NO4
• Molecular Mass: 317.37952
• Monoisotopic Mass: 317.16270822
• SMILES: N1([C@@H](C(=O)OC)C[C@H](CC1)O)Cc1ccc(C#CCCO)cc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CC[C@@H](C[C@@H]1C(=O)OC)O
• InChI: InChI=1S/C18H23NO4/c1-23-18(22)17-12-16(21)9-10-19(17)13-15-7-5-14(6-8-15)4-2-3-11-20/h5-8,16-17,20-21H,3,9-13H2,1H3/t16-,17+/m0/s1
• InChIKey: HVYPCAUNGCCFMQ-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R,4S)-4-hydroxy-1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}piperidine-2-carboxylate
• IUPAC Traditional name: methyl (2R,4S)-4-hydroxy-1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}piperidine-2-carboxylate
• Synonyms: methyl (2R*,4S*)-4-hydroxy-1-[4-(4-hydroxybut-1-yn-1-yl)benzyl]piperidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.015629
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.21425156
• LogD (pH = 7.4): 1.0316508
• Log P: 1.0636913
• Molar Refractivity: 86.1268 cm^3
• Polarizability: 34.123154 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.38
• LOG S: -0.83
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 7