1-(azocan-1-yl)-3-[2-methoxy-5-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 593249
• Molecular Formular: C24H36N4O3
• Molecular Mass: 428.56764
• Monoisotopic Mass: 428.27874103
• SMILES: n1c(cnc(c1)C)CNCc1cc(OCC(CN2CCCCCCC2)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCCCC1)O)CNCc1cnc(cn1)C
• InChI: InChI=1S/C24H36N4O3/c1-19-13-27-21(16-26-19)15-25-14-20-8-9-23(30-2)24(12-20)31-18-22(29)17-28-10-6-4-3-5-7-11-28/h8-9,12-13,16,22,25,29H,3-7,10-11,14-15,17-18H2,1-2H3
• InChIKey: WQONPSOLXGRLHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079108
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.3667512
• LogD (pH = 7.4): -0.42475575
• Log P: 1.8460355
• Molar Refractivity: 121.9261 cm^3
• Polarizability: 48.126118 Å^3
• Polar Surface Area: 79.74 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.97
• LOG S: -3.14
• Polar Surface Area: 79.74 Å^2
• Rotatable Bonds: 9