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

• ChemBase ID: 684560
• Molecular Formular: C26H36N2O2
• Molecular Mass: 408.57624
• Monoisotopic Mass: 408.2776784
• SMILES: C1(CC1)(NCc1c(OCC(CN(C2CCCCC2)C)O)cccc1)c1ccccc1
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1ccccc1CNC1(CC1)c1ccccc1
• InChI: InChI=1S/C26H36N2O2/c1-28(23-13-6-3-7-14-23)19-24(29)20-30-25-15-9-8-10-21(25)18-27-26(16-17-26)22-11-4-2-5-12-22/h2,4-5,8-12,15,23-24,27,29H,3,6-7,13-14,16-20H2,1H3
• InChIKey: RRZXLYPNCCUACW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07959
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4116212
• LogD (pH = 7.4): 1.405406
• Log P: 4.6753097
• Molar Refractivity: 122.4784 cm^3
• Polarizability: 48.628345 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: 4.24
• LOG S: -4.05
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 10