1-[cyclohexyl(methyl)amino]-3-[3-({[2-(4-fluorophenyl)ethyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 340213
• Molecular Formular: C25H35FN2O2
• Molecular Mass: 414.5560032
• Monoisotopic Mass: 414.26825659
• SMILES: N(CC(COc1cc(CNCCc2ccc(F)cc2)ccc1)O)(C1CCCCC1)C
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1cccc(c1)CNCCc1ccc(cc1)F
• InChI: InChI=1S/C25H35FN2O2/c1-28(23-7-3-2-4-8-23)18-24(29)19-30-25-9-5-6-21(16-25)17-27-15-14-20-10-12-22(26)13-11-20/h5-6,9-13,16,23-24,27,29H,2-4,7-8,14-15,17-19H2,1H3
• InChIKey: JQDOZRMJVOELKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079626
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9087285
• LogD (pH = 7.4): 0.15112264
• Log P: 4.7173395
• Molar Refractivity: 120.349 cm^3
• Polarizability: 47.053738 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.97
• LOG S: -4.36
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 11