1-[2-hydroxy-3-(2-methoxy-4-{[(3-phenylpropyl)amino]methyl}phenoxy)propyl]piperidin-4-ol

• ChemBase ID: 678126
• Molecular Formular: C25H36N2O4
• Molecular Mass: 428.56434
• Monoisotopic Mass: 428.26750764
• SMILES: N1(CC(COc2c(cc(cc2)CNCCCc2ccccc2)OC)O)CCC(CC1)O
• Canonical SMILES: COc1cc(CNCCCc2ccccc2)ccc1OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C25H36N2O4/c1-30-25-16-21(17-26-13-5-8-20-6-3-2-4-7-20)9-10-24(25)31-19-23(29)18-27-14-11-22(28)12-15-27/h2-4,6-7,9-10,16,22-23,26,28-29H,5,8,11-15,17-19H2,1H3
• InChIKey: SVMIDUTXLNTSKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-hydroxy-3-(2-methoxy-4-{[(3-phenylpropyl)amino]methyl}phenoxy)propyl]piperidin-4-ol
• IUPAC Traditional name: 1-[2-hydroxy-3-(2-methoxy-4-{[(3-phenylpropyl)amino]methyl}phenoxy)propyl]piperidin-4-ol
• Synonyms: 1-[2-hydroxy-3-(2-methoxy-4-{[(3-phenylpropyl)amino]methyl}phenoxy)propyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.045748
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.4412003
• LogD (pH = 7.4): -0.73476964
• Log P: 2.3803244
• Molar Refractivity: 123.9069 cm^3
• Polarizability: 48.702465 Å^3
• Polar Surface Area: 74.19 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.03
• LOG S: -3.14
• Polar Surface Area: 74.19 Å^2
• Rotatable Bonds: 11