1-{4-[(cyclopropylamino)methyl]-2-methoxyphenoxy}-3-(4-ethylpiperazin-1-yl)propan-2-ol

• ChemBase ID: 503316
• Molecular Formular: C20H33N3O3
• Molecular Mass: 363.49432
• Monoisotopic Mass: 363.25219193
• SMILES: N1(CC(COc2c(cc(CNC3CC3)cc2)OC)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1ccc(cc1OC)CNC1CC1)O
• InChI: InChI=1S/C20H33N3O3/c1-3-22-8-10-23(11-9-22)14-18(24)15-26-19-7-4-16(12-20(19)25-2)13-21-17-5-6-17/h4,7,12,17-18,21,24H,3,5-6,8-11,13-15H2,1-2H3
• InChIKey: YNQYEHUVGLAQSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(cyclopropylamino)methyl]-2-methoxyphenoxy}-3-(4-ethylpiperazin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-{4-[(cyclopropylamino)methyl]-2-methoxyphenoxy}-3-(4-ethylpiperazin-1-yl)propan-2-ol
• Synonyms: 1-{4-[(cyclopropylamino)methyl]-2-methoxyphenoxy}-3-(4-ethyl-1-piperazinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078748
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.5639367
• LogD (pH = 7.4): -1.4693974
• Log P: 1.2740538
• Molar Refractivity: 104.2239 cm^3
• Polarizability: 41.201416 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.42
• LOG S: -0.69
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 8