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

• ChemBase ID: 356071
• Molecular Formular: C24H34N2O3
• Molecular Mass: 398.53836
• Monoisotopic Mass: 398.25694296
• SMILES: N(CC(COc1ccc(CN[C@@H]2CC[C@H](CC2)O)cc1)O)(Cc1ccccc1)C
• Canonical SMILES: OC(CN(Cc1ccccc1)C)COc1ccc(cc1)CN[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C24H34N2O3/c1-26(16-20-5-3-2-4-6-20)17-23(28)18-29-24-13-7-19(8-14-24)15-25-21-9-11-22(27)12-10-21/h2-8,13-14,21-23,25,27-28H,9-12,15-18H2,1H3/t21-,22-,23?
• InChIKey: HJTZNDZNKBAPTP-UJZSUYIKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.051115
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.2175863
• LogD (pH = 7.4): -0.54566705
• Log P: 2.8992581
• Molar Refractivity: 117.0471 cm^3
• Polarizability: 46.26864 Å^3
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.5
• LOG S: -2.74
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 10