3-[(dimethylamino)methyl]-1-{[4-(2-phenylethoxy)phenyl]methyl}piperidin-3-ol

• ChemBase ID: 569857
• Molecular Formular: C23H32N2O2
• Molecular Mass: 368.51238
• Monoisotopic Mass: 368.24637827
• SMILES: N1(CC(CN(C)C)(O)CCC1)Cc1ccc(cc1)OCCc1ccccc1
• Canonical SMILES: CN(CC1(O)CCCN(C1)Cc1ccc(cc1)OCCc1ccccc1)C
• InChI: InChI=1S/C23H32N2O2/c1-24(2)18-23(26)14-6-15-25(19-23)17-21-9-11-22(12-10-21)27-16-13-20-7-4-3-5-8-20/h3-5,7-12,26H,6,13-19H2,1-2H3
• InChIKey: KYIFPPPIABIKHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethylamino)methyl]-1-{[4-(2-phenylethoxy)phenyl]methyl}piperidin-3-ol
• IUPAC Traditional name: 3-[(dimethylamino)methyl]-1-{[4-(2-phenylethoxy)phenyl]methyl}piperidin-3-ol
• Synonyms: 3-[(dimethylamino)methyl]-1-[4-(2-phenylethoxy)benzyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.041788
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3519895
• LogD (pH = 7.4): 1.263515
• Log P: 3.4879813
• Molar Refractivity: 111.8437 cm^3
• Polarizability: 43.75205 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.25
• LOG S: -3.65
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 8