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

• ChemBase ID: 767536
• Molecular Formular: C24H36N4O3
• Molecular Mass: 428.56764
• Monoisotopic Mass: 428.27874103
• SMILES: N1(CC(COc2c(cc(cc2)CNCCc2cnccc2)OC)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1ccc(cc1OC)CNCCc1cccnc1)O
• InChI: InChI=1S/C24H36N4O3/c1-3-27-11-13-28(14-12-27)18-22(29)19-31-23-7-6-21(15-24(23)30-2)17-26-10-8-20-5-4-9-25-16-20/h4-7,9,15-16,22,26,29H,3,8,10-14,17-19H2,1-2H3
• InChIKey: DJTLUMCXBDFUKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0787525
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.296297
• LogD (pH = 7.4): -1.4017646
• Log P: 1.6039511
• Molar Refractivity: 124.2234 cm^3
• Polarizability: 48.710094 Å^3
• Polar Surface Area: 70.09 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.67
• LOG S: -1.48
• Polar Surface Area: 70.09 Å^2
• Rotatable Bonds: 10