1-(4-{[(3-phenylpropyl)amino]methyl}phenoxy)-3-(piperidin-1-yl)propan-2-ol

• ChemBase ID: 468194
• Molecular Formular: C24H34N2O2
• Molecular Mass: 382.53896
• Monoisotopic Mass: 382.26202834
• SMILES: N1(CC(COc2ccc(cc2)CNCCCc2ccccc2)O)CCCCC1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccc(cc1)CNCCCc1ccccc1
• InChI: InChI=1S/C24H34N2O2/c27-23(19-26-16-5-2-6-17-26)20-28-24-13-11-22(12-14-24)18-25-15-7-10-21-8-3-1-4-9-21/h1,3-4,8-9,11-14,23,25,27H,2,5-7,10,15-20H2
• InChIKey: HWSDKHXOHRQBFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[(3-phenylpropyl)amino]methyl}phenoxy)-3-(piperidin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-(4-{[(3-phenylpropyl)amino]methyl}phenoxy)-3-(piperidin-1-yl)propan-2-ol
• Synonyms: 1-(4-{[(3-phenylpropyl)amino]methyl}phenoxy)-3-(1-piperidinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079154
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2399664
• LogD (pH = 7.4): 0.24457036
• Log P: 4.070302
• Molar Refractivity: 115.8614 cm^3
• Polarizability: 45.599293 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.38
• LOG S: -3.79
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 11