1-(3-{4-azaspiro[2.5]octan-4-ylmethyl}phenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol

• ChemBase ID: 496951
• Molecular Formular: C23H37N3O2
• Molecular Mass: 387.55878
• Monoisotopic Mass: 387.28857744
• SMILES: C12(N(Cc3cc(OCC(CN4CCN(CC4)CC)O)ccc3)CCCC2)CC1
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CN1CCCCC21CC2)O
• InChI: InChI=1S/C23H37N3O2/c1-2-24-12-14-25(15-13-24)18-21(27)19-28-22-7-5-6-20(16-22)17-26-11-4-3-8-23(26)9-10-23/h5-7,16,21,27H,2-4,8-15,17-19H2,1H3
• InChIKey: AMQCANIKDRLHRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{4-azaspiro[2.5]octan-4-ylmethyl}phenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-(3-{4-azaspiro[2.5]octan-4-ylmethyl}phenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol
• Synonyms: 1-[3-(4-azaspiro[2.5]oct-4-ylmethyl)phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078925
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.864009
• LogD (pH = 7.4): 0.67867976
• Log P: 2.5889077
• Molar Refractivity: 115.087 cm^3
• Polarizability: 45.332905 Å^3
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.61
• LOG S: -3.25
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 8