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

• ChemBase ID: 836523
• Molecular Formular: C21H36N2O4
• Molecular Mass: 380.52154
• Monoisotopic Mass: 380.26750764
• SMILES: N1(CC(COc2cc(CNCCCOC(C)C)ccc2)O)CCC(CC1)O
• Canonical SMILES: OC(CN1CCC(CC1)O)COc1cccc(c1)CNCCCOC(C)C
• InChI: InChI=1S/C21H36N2O4/c1-17(2)26-12-4-9-22-14-18-5-3-6-21(13-18)27-16-20(25)15-23-10-7-19(24)8-11-23/h3,5-6,13,17,19-20,22,24-25H,4,7-12,14-16H2,1-2H3
• InChIKey: ZURCDZNFBAJTMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.045913
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -5.0181837
• LogD (pH = 7.4): -2.195582
• Log P: 0.86665976
• Molar Refractivity: 108.5514 cm^3
• Polarizability: 42.879013 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: 1.01
• LOG S: -2.23
• Polar Surface Area: 74.19 Å^2
• Rotatable Bonds: 11