3-[(dimethylamino)methyl]-1-{[4-ethoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}piperidin-3-ol

• ChemBase ID: 402059
• Molecular Formular: C21H36N2O2
• Molecular Mass: 348.52274
• Monoisotopic Mass: 348.2776784
• SMILES: c1(cc(c(cc1OCC)C)CN1CC(CN(C)C)(O)CCC1)C(C)C
• Canonical SMILES: CCOc1cc(C)c(cc1C(C)C)CN1CCCC(C1)(O)CN(C)C
• InChI: InChI=1S/C21H36N2O2/c1-7-25-20-11-17(4)18(12-19(20)16(2)3)13-23-10-8-9-21(24,15-23)14-22(5)6/h11-12,16,24H,7-10,13-15H2,1-6H3
• InChIKey: IHOXWBYPHWEJRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.041819
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3954201
• LogD (pH = 7.4): 1.2755994
• Log P: 3.5900855
• Molar Refractivity: 106.4567 cm^3
• Polarizability: 41.430573 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.7
• LOG S: -3.89
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 7