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

• ChemBase ID: 609673
• Molecular Formular: C22H39N3O3
• Molecular Mass: 393.56336
• Monoisotopic Mass: 393.29914212
• SMILES: N1(CC(COc2cc(CNCCCOC(C)C)ccc2)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CNCCCOC(C)C)O
• InChI: InChI=1S/C22H39N3O3/c1-4-24-10-12-25(13-11-24)17-21(26)18-28-22-8-5-7-20(15-22)16-23-9-6-14-27-19(2)3/h5,7-8,15,19,21,23,26H,4,6,9-14,16-18H2,1-3H3
• InChIKey: LPFJFGQHYAFSTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethylpiperazin-1-yl)-3-[3-({[3-(propan-2-yloxy)propyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-(4-ethylpiperazin-1-yl)-3-(3-{[(3-isopropoxypropyl)amino]methyl}phenoxy)propan-2-ol
• Synonyms: 1-(4-ethyl-1-piperazinyl)-3-(3-{[(3-isopropoxypropyl)amino]methyl}phenoxy)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078938
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.1753416
• LogD (pH = 7.4): -1.3549787
• Log P: 1.7525277
• Molar Refractivity: 115.6258 cm^3
• Polarizability: 45.633484 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.52
• LOG S: -1.55
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 11