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

• ChemBase ID: 764558
• Molecular Formular: C24H35N3O3
• Molecular Mass: 413.553
• Monoisotopic Mass: 413.267842
• SMILES: N(CC(COc1c(CNCCOc2cnccc2)cccc1)O)(C1CCCCC1)C
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1ccccc1CNCCOc1cccnc1
• InChI: InChI=1S/C24H35N3O3/c1-27(21-9-3-2-4-10-21)18-22(28)19-30-24-12-6-5-8-20(24)16-26-14-15-29-23-11-7-13-25-17-23/h5-8,11-13,17,21-22,26,28H,2-4,9-10,14-16,18-19H2,1H3
• InChIKey: RHCXDJYXBHZSNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079591
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.3722155
• LogD (pH = 7.4): -0.57535815
• Log P: 2.9878807
• Molar Refractivity: 119.1603 cm^3
• Polarizability: 47.26353 Å^3
• Polar Surface Area: 66.85 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: 3.69
• LOG S: -2.99
• Polar Surface Area: 66.85 Å^2
• Rotatable Bonds: 12