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

• ChemBase ID: 435903
• Molecular Formular: C23H34N4O2
• Molecular Mass: 398.54166
• Monoisotopic Mass: 398.26817635
• SMILES: N1(CC(COc2cc(CNCCc3cnccc3)ccc2)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CNCCc1cccnc1)O
• InChI: InChI=1S/C23H34N4O2/c1-2-26-11-13-27(14-12-26)18-22(28)19-29-23-7-3-5-21(15-23)17-25-10-8-20-6-4-9-24-16-20/h3-7,9,15-16,22,25,28H,2,8,10-14,17-19H2,1H3
• InChIKey: MMFQNFWWBYAPFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078938
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.17007
• LogD (pH = 7.4): -1.3358179
• Log P: 1.7616224
• Molar Refractivity: 117.7602 cm^3
• Polarizability: 46.201473 Å^3
• Polar Surface Area: 60.86 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.93
• LOG S: -1.51
• Polar Surface Area: 60.86 Å^2
• Rotatable Bonds: 10