1-(azocan-1-yl)-3-[5-methoxy-2-({methyl[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 571879
• Molecular Formular: C24H38N4O3
• Molecular Mass: 430.58352
• Monoisotopic Mass: 430.2943911
• SMILES: c1(c(cc(cc1)OC)OCC(CN1CCCCCCC1)O)CN(CCc1c[nH]nc1)C
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCCCCCC1)O)CN(CCc1c[nH]nc1)C
• InChI: InChI=1S/C24H38N4O3/c1-27(13-10-20-15-25-26-16-20)17-21-8-9-23(30-2)14-24(21)31-19-22(29)18-28-11-6-4-3-5-7-12-28/h8-9,14-16,22,29H,3-7,10-13,17-19H2,1-2H3,(H,25,26)
• InChIKey: FFTDWYRZVQXJQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azocan-1-yl)-3-[5-methoxy-2-({methyl[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-(azocan-1-yl)-3-[5-methoxy-2-({methyl[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-(1-azocanyl)-3-[5-methoxy-2-({methyl[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.063749
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.064881
• LogD (pH = 7.4): 0.034076605
• Log P: 3.0444314
• Molar Refractivity: 125.9077 cm^3
• Polarizability: 48.56831 Å^3
• Polar Surface Area: 73.85 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.54
• LOG S: -2.37
• Polar Surface Area: 73.85 Å^2
• Rotatable Bonds: 10