methyl (2R,4S)-1-[(2,5-dimethylphenyl)methyl]-4-hydroxypiperidine-2-carboxylate

• ChemBase ID: 716343
• Molecular Formular: C16H23NO3
• Molecular Mass: 277.35872
• Monoisotopic Mass: 277.1677936
• SMILES: N1([C@@H](C(=O)OC)C[C@H](CC1)O)Cc1c(ccc(c1)C)C
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1Cc1cc(C)ccc1C
• InChI: InChI=1S/C16H23NO3/c1-11-4-5-12(2)13(8-11)10-17-7-6-14(18)9-15(17)16(19)20-3/h4-5,8,14-15,18H,6-7,9-10H2,1-3H3/t14-,15+/m0/s1
• InChIKey: NGQNTVHIVFYLGQ-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R,4S)-1-[(2,5-dimethylphenyl)methyl]-4-hydroxypiperidine-2-carboxylate
• IUPAC Traditional name: methyl (2R,4S)-1-[(2,5-dimethylphenyl)methyl]-4-hydroxypiperidine-2-carboxylate
• Synonyms: methyl (2R*,4S*)-1-(2,5-dimethylbenzyl)-4-hydroxypiperidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.147899
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.73195684
• LogD (pH = 7.4): 1.9881614
• Log P: 2.0953786
• Molar Refractivity: 79.0064 cm^3
• Polarizability: 30.767035 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.99
• LOG S: -1.91
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4