1-[2-hydroxy-3-(3-{1-oxa-7-azaspiro[3.5]nonan-7-ylmethyl}phenoxy)propyl]piperidin-4-ol

• ChemBase ID: 751069
• Molecular Formular: C22H34N2O4
• Molecular Mass: 390.51636
• Monoisotopic Mass: 390.25185758
• SMILES: N1(Cc2cc(OCC(CN3CCC(CC3)O)O)ccc2)CCC2(OCC2)CC1
• Canonical SMILES: OC(CN1CCC(CC1)O)COc1cccc(c1)CN1CCC2(CC1)CCO2
• InChI: InChI=1S/C22H34N2O4/c25-19-4-9-23(10-5-19)16-20(26)17-27-21-3-1-2-18(14-21)15-24-11-6-22(7-12-24)8-13-28-22/h1-3,14,19-20,25-26H,4-13,15-17H2
• InChIKey: ZTLVSHUFDQNQNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-hydroxy-3-(3-{1-oxa-7-azaspiro[3.5]nonan-7-ylmethyl}phenoxy)propyl]piperidin-4-ol
• IUPAC Traditional name: 1-[2-hydroxy-3-(3-{1-oxa-7-azaspiro[3.5]nonan-7-ylmethyl}phenoxy)propyl]piperidin-4-ol
• Synonyms: 1-{2-hydroxy-3-[3-(1-oxa-7-azaspiro[3.5]non-7-ylmethyl)phenoxy]propyl}piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.045901
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -5.435862
• LogD (pH = 7.4): -1.9368453
• Log P: 0.2367301
• Molar Refractivity: 110.0313 cm^3
• Polarizability: 43.26504 Å^3
• Polar Surface Area: 65.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.52
• LOG S: -3.19
• Polar Surface Area: 65.4 Å^2
• Rotatable Bonds: 7