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

• ChemBase ID: 710361
• Molecular Formular: C25H36N2O3
• Molecular Mass: 412.56494
• Monoisotopic Mass: 412.27259302
• SMILES: N(CC(COc1c(CNCCOc2ccccc2)cccc1)O)(C1CCCCC1)C
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1ccccc1CNCCOc1ccccc1
• InChI: InChI=1S/C25H36N2O3/c1-27(22-11-4-2-5-12-22)19-23(28)20-30-25-15-9-8-10-21(25)18-26-16-17-29-24-13-6-3-7-14-24/h3,6-10,13-15,22-23,26,28H,2,4-5,11-12,16-20H2,1H3
• InChIKey: QIIBTCDXMXLILI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079591
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.118468
• LogD (pH = 7.4): 0.60318196
• Log P: 4.205553
• Molar Refractivity: 121.3172 cm^3
• Polarizability: 48.175106 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: 4.7
• LOG S: -3.48
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 12