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

• ChemBase ID: 724253
• Molecular Formular: C24H35N3O2
• Molecular Mass: 397.5536
• Monoisotopic Mass: 397.27292738
• SMILES: N(CC(COc1c(CNCCc2cnccc2)cccc1)O)(C1CCCCC1)C
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1ccccc1CNCCc1cccnc1
• InChI: InChI=1S/C24H35N3O2/c1-27(22-10-3-2-4-11-22)18-23(28)19-29-24-12-6-5-9-21(24)17-26-15-13-20-8-7-14-25-16-20/h5-9,12,14,16,22-23,26,28H,2-4,10-11,13,15,17-19H2,1H3
• InChIKey: HWBLTWUAFKBBDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079594
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.1718528
• LogD (pH = 7.4): -0.6966088
• Log P: 3.3569653
• Molar Refractivity: 117.9757 cm^3
• Polarizability: 46.522285 Å^3
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.33
• LOG S: -3.28
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 11