methyl N-{[(3S,4S)-3-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]methyl}carbamate

• ChemBase ID: 734921
• Molecular Formular: C16H24N2O5
• Molecular Mass: 324.37216
• Monoisotopic Mass: 324.16852188
• SMILES: N1(C[C@H]([C@H](CNC(=O)OC)CC1)O)Cc1cc(c(cc1)OC)O
• Canonical SMILES: COC(=O)NC[C@@H]1CCN(C[C@H]1O)Cc1ccc(c(c1)O)OC
• InChI: InChI=1S/C16H24N2O5/c1-22-15-4-3-11(7-13(15)19)9-18-6-5-12(14(20)10-18)8-17-16(21)23-2/h3-4,7,12,14,19-20H,5-6,8-10H2,1-2H3,(H,17,21)/t12-,14+/m0/s1
• InChIKey: CEZAVJJOHQEOQO-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-{[(3S,4S)-3-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]methyl}carbamate
• IUPAC Traditional name: methyl N-{[(3S,4S)-3-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]methyl}carbamate
• Synonyms: methyl {[(3S*,4S*)-3-hydroxy-1-(3-hydroxy-4-methoxybenzyl)piperidin-4-yl]methyl}carbamate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.855489
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.5784657
• LogD (pH = 7.4): 0.10163659
• Log P: 0.5299754
• Molar Refractivity: 85.5747 cm^3
• Polarizability: 33.386284 Å^3
• Polar Surface Area: 91.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.06
• LOG S: -1.92
• Polar Surface Area: 91.26 Å^2
• Rotatable Bonds: 6