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

• ChemBase ID: 371604
• Molecular Formular: C20H34N2O3
• Molecular Mass: 350.49556
• Monoisotopic Mass: 350.25694296
• SMILES: N(CC(COc1c(CNCCCO)cccc1)O)(C1CCCCC1)C
• Canonical SMILES: OCCCNCc1ccccc1OCC(CN(C1CCCCC1)C)O
• InChI: InChI=1S/C20H34N2O3/c1-22(18-9-3-2-4-10-18)15-19(24)16-25-20-11-6-5-8-17(20)14-21-12-7-13-23/h5-6,8,11,18-19,21,23-24H,2-4,7,9-10,12-16H2,1H3
• InChIKey: WKRXUGIGFMVSDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.073559
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.4853373
• LogD (pH = 7.4): -1.8459046
• Log P: 1.9313612
• Molar Refractivity: 101.9227 cm^3
• Polarizability: 40.347828 Å^3
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.5
• LOG S: -1.8
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 11