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

• ChemBase ID: 519375
• Molecular Formular: C22H35N5O2
• Molecular Mass: 401.5456
• Monoisotopic Mass: 401.27907539
• SMILES: n1n(ccc1)CCCNCc1cc(OCC(CN2CCN(CC2)CC)O)ccc1
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CNCCCn1cccn1)O
• InChI: InChI=1S/C22H35N5O2/c1-2-25-12-14-26(15-13-25)18-21(28)19-29-22-7-3-6-20(16-22)17-23-8-4-10-27-11-5-9-24-27/h3,5-7,9,11,16,21,23,28H,2,4,8,10,12-15,17-19H2,1H3
• InChIKey: MFYWIXZOYAFCQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078939
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.6795115
• LogD (pH = 7.4): -1.9048907
• Log P: 1.2557012
• Molar Refractivity: 128.4073 cm^3
• Polarizability: 45.736366 Å^3
• Polar Surface Area: 65.79 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: 0.93
• LOG S: -1.6
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 11