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

• ChemBase ID: 545676
• Molecular Formular: C24H33ClN2O2
• Molecular Mass: 416.98402
• Monoisotopic Mass: 416.22305599
• SMILES: N(CC(COc1cc(CNCc2c(Cl)cccc2)ccc1)O)(C1CCCCC1)C
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1cccc(c1)CNCc1ccccc1Cl
• InChI: InChI=1S/C24H33ClN2O2/c1-27(21-10-3-2-4-11-21)17-22(28)18-29-23-12-7-8-19(14-23)15-26-16-20-9-5-6-13-24(20)25/h5-9,12-14,21-22,26,28H,2-4,10-11,15-18H2,1H3
• InChIKey: YBBWPUIYNBSLGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07961
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1466801
• LogD (pH = 7.4): 1.6782042
• Log P: 4.8900213
• Molar Refractivity: 120.1824 cm^3
• Polarizability: 47.507313 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: 4.61
• LOG S: -4.1
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 10