4-{[({3-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl}methyl)amino]methyl}hepta-1,6-dien-4-ol

• ChemBase ID: 648655
• Molecular Formular: C24H39N3O4
• Molecular Mass: 433.58416
• Monoisotopic Mass: 433.29405674
• SMILES: N1(CC(COc2c(ccc(c2)CNCC(O)(CC=C)CC=C)OC)O)CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCN(CC1)C)O)CNCC(CC=C)(CC=C)O
• InChI: InChI=1S/C24H39N3O4/c1-5-9-24(29,10-6-2)19-25-16-20-7-8-22(30-4)23(15-20)31-18-21(28)17-27-13-11-26(3)12-14-27/h5-8,15,21,25,28-29H,1-2,9-14,16-19H2,3-4H3
• InChIKey: MCZFNMMLOKRGJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[({3-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl}methyl)amino]methyl}hepta-1,6-dien-4-ol
• IUPAC Traditional name: 4-{[({3-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl}methyl)amino]methyl}hepta-1,6-dien-4-ol
• Synonyms: 4-[({3-[2-hydroxy-3-(4-methyl-1-piperazinyl)propoxy]-4-methoxybenzyl}amino)methyl]-1,6-heptadien-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.870329
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.9283361
• LogD (pH = 7.4): -0.9681255
• Log P: 1.7849371
• Molar Refractivity: 125.9516 cm^3
• Polarizability: 49.435616 Å^3
• Polar Surface Area: 77.43 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 0.77
• LOG S: -0.77
• Polar Surface Area: 77.43 Å^2
• Rotatable Bonds: 13