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

• ChemBase ID: 616131
• Molecular Formular: C26H37FN2O3
• Molecular Mass: 444.5819832
• Monoisotopic Mass: 444.27882127
• SMILES: N(CC(COc1c(cc(cc1)CNCCc1ccc(F)cc1)OC)O)(C1CCCCC1)C
• Canonical SMILES: COc1cc(CNCCc2ccc(cc2)F)ccc1OCC(CN(C1CCCCC1)C)O
• InChI: InChI=1S/C26H37FN2O3/c1-29(23-6-4-3-5-7-23)18-24(30)19-32-25-13-10-21(16-26(25)31-2)17-28-15-14-20-8-11-22(27)12-9-20/h8-13,16,23-24,28,30H,3-7,14-15,17-19H2,1-2H3
• InChIKey: FFSIZODKUFCCJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079442
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0577035
• LogD (pH = 7.4): 0.0628151
• Log P: 4.5596685
• Molar Refractivity: 126.8122 cm^3
• Polarizability: 49.569668 Å^3
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.71
• LOG S: -4.34
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 11