1-[benzyl(methyl)amino]-3-{4-[(cyclohexylamino)methyl]phenoxy}propan-2-ol

• ChemBase ID: 562896
• Molecular Formular: C24H34N2O2
• Molecular Mass: 382.53896
• Monoisotopic Mass: 382.26202834
• SMILES: N(CC(COc1ccc(CNC2CCCCC2)cc1)O)(Cc1ccccc1)C
• Canonical SMILES: OC(CN(Cc1ccccc1)C)COc1ccc(cc1)CNC1CCCCC1
• InChI: InChI=1S/C24H34N2O2/c1-26(17-21-8-4-2-5-9-21)18-23(27)19-28-24-14-12-20(13-15-24)16-25-22-10-6-3-7-11-22/h2,4-5,8-9,12-15,22-23,25,27H,3,6-7,10-11,16-19H2,1H3
• InChIKey: STUHIBFYWDTVLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[benzyl(methyl)amino]-3-{4-[(cyclohexylamino)methyl]phenoxy}propan-2-ol
• IUPAC Traditional name: 1-[benzyl(methyl)amino]-3-{4-[(cyclohexylamino)methyl]phenoxy}propan-2-ol
• Synonyms: 1-[benzyl(methyl)amino]-3-{4-[(cyclohexylamino)methyl]phenoxy}-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079071
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8526735
• LogD (pH = 7.4): 0.5791432
• Log P: 4.2859764
• Molar Refractivity: 115.3776 cm^3
• Polarizability: 45.67512 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.59
• LOG S: -3.37
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 10