1-(2-{[(3-cyclopentylpropyl)amino]methyl}-5-methoxyphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase ID: 385894
• Molecular Formular: C24H41N3O3
• Molecular Mass: 419.60064
• Monoisotopic Mass: 419.31479219
• SMILES: c1(c(ccc(c1)OC)CNCCCC1CCCC1)OCC(CN1CCN(CC1)C)O
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)CNCCCC1CCCC1
• InChI: InChI=1S/C24H41N3O3/c1-26-12-14-27(15-13-26)18-22(28)19-30-24-16-23(29-2)10-9-21(24)17-25-11-5-8-20-6-3-4-7-20/h9-10,16,20,22,25,28H,3-8,11-15,17-19H2,1-2H3
• InChIKey: IWHPPFALAUJSMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[(3-cyclopentylpropyl)amino]methyl}-5-methoxyphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-(2-{[(3-cyclopentylpropyl)amino]methyl}-5-methoxyphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
• Synonyms: 1-(2-{[(3-cyclopentylpropyl)amino]methyl}-5-methoxyphenoxy)-3-(4-methyl-1-piperazinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078907
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.7697482
• LogD (pH = 7.4): 0.2961229
• Log P: 2.9325795
• Molar Refractivity: 122.6871 cm^3
• Polarizability: 48.571945 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.0
• LOG S: -1.99
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 11