[(3S,5R)-5-[(dimethylamino)methyl]-1-{[4-ethoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}piperidin-3-yl]methanol

• ChemBase ID: 864821
• Molecular Formular: C22H38N2O2
• Molecular Mass: 362.54932
• Monoisotopic Mass: 362.29332847
• SMILES: N1(Cc2cc(c(cc2C)OCC)C(C)C)C[C@H](C[C@@H](C1)CO)CN(C)C
• Canonical SMILES: CCOc1cc(C)c(cc1C(C)C)CN1C[C@@H](CO)C[C@@H](C1)CN(C)C
• InChI: InChI=1S/C22H38N2O2/c1-7-26-22-8-17(4)20(10-21(22)16(2)3)14-24-12-18(11-23(5)6)9-19(13-24)15-25/h8,10,16,18-19,25H,7,9,11-15H2,1-6H3/t18-,19+/m1/s1
• InChIKey: UDOSAGAQTRGLTR-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3S,5R)-5-[(dimethylamino)methyl]-1-{[4-ethoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}piperidin-3-yl]methanol
• IUPAC Traditional name: [(3S,5R)-5-[(dimethylamino)methyl]-1-[(4-ethoxy-5-isopropyl-2-methylphenyl)methyl]piperidin-3-yl]methanol
• Synonyms: [(3S*,5R*)-5-[(dimethylamino)methyl]-1-(4-ethoxy-5-isopropyl-2-methylbenzyl)piperidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Polarizability: 43.275658 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.430896
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0318353
• LogD (pH = 7.4): 0.4719581
• Log P: 3.3710244
• Molar Refractivity: 111.5163 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 1
• Log P: 3.35
• LOG S: -4.47