1-({[(3-{3-[benzyl(methyl)amino]-2-hydroxypropoxy}-4-methoxyphenyl)methyl]amino}methyl)cyclohexan-1-ol

• ChemBase ID: 596401
• Molecular Formular: C26H38N2O4
• Molecular Mass: 442.59092
• Monoisotopic Mass: 442.28315771
• SMILES: c1(OCC(CN(Cc2ccccc2)C)O)c(ccc(c1)CNCC1(O)CCCCC1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CNCC1(O)CCCCC1
• InChI: InChI=1S/C26H38N2O4/c1-28(17-21-9-5-3-6-10-21)18-23(29)19-32-25-15-22(11-12-24(25)31-2)16-27-20-26(30)13-7-4-8-14-26/h3,5-6,9-12,15,23,27,29-30H,4,7-8,13-14,16-20H2,1-2H3
• InChIKey: ADTSETPBKLTFOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({[(3-{3-[benzyl(methyl)amino]-2-hydroxypropoxy}-4-methoxyphenyl)methyl]amino}methyl)cyclohexan-1-ol
• IUPAC Traditional name: 1-({[(3-{3-[benzyl(methyl)amino]-2-hydroxypropoxy}-4-methoxyphenyl)methyl]amino}methyl)cyclohexan-1-ol
• Synonyms: 1-{[(3-{3-[benzyl(methyl)amino]-2-hydroxypropoxy}-4-methoxybenzyl)amino]methyl}cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.91615
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.699413
• LogD (pH = 7.4): 0.26896027
• Log P: 3.361972
• Molar Refractivity: 128.0227 cm^3
• Polarizability: 50.619976 Å^3
• Polar Surface Area: 74.19 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 3.73
• LOG S: -3.31
• Polar Surface Area: 74.19 Å^2
• Rotatable Bonds: 11