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

• ChemBase ID: 455308
• Molecular Formular: C16H23NO3
• Molecular Mass: 277.35872
• Monoisotopic Mass: 277.1677936
• SMILES: N1([C@@H](C(=O)OC)C[C@H](CC1)O)Cc1ccc(cc1)CC
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1Cc1ccc(cc1)CC
• InChI: InChI=1S/C16H23NO3/c1-3-12-4-6-13(7-5-12)11-17-9-8-14(18)10-15(17)16(19)20-2/h4-7,14-15,18H,3,8-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: MJFCJLQHUNTXMW-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.147899
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.96847206
• LogD (pH = 7.4): 1.9727807
• Log P: 2.026526
• Molar Refractivity: 78.5662 cm^3
• Polarizability: 30.843431 Å^3
• Polar Surface Area: 49.77 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 2.07
• LOG S: -1.98
• Polar Surface Area: 49.77 Å^2