1-[5-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-2-methoxyphenoxy]-3-(piperidin-1-yl)propan-2-ol

• ChemBase ID: 550092
• Molecular Formular: C23H36N4O3
• Molecular Mass: 416.55694
• Monoisotopic Mass: 416.27874103
• SMILES: c1(c(nn(c1)C)C)CN(Cc1cc(OCC(CN2CCCCC2)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CN(Cc1cn(nc1C)C)C
• InChI: InChI=1S/C23H36N4O3/c1-18-20(15-26(3)24-18)14-25(2)13-19-8-9-22(29-4)23(12-19)30-17-21(28)16-27-10-6-5-7-11-27/h8-9,12,15,21,28H,5-7,10-11,13-14,16-17H2,1-4H3
• InChIKey: JLNUTBFPLYLVOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-2-methoxyphenoxy]-3-(piperidin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-[5-({[(1,3-dimethylpyrazol-4-yl)methyl](methyl)amino}methyl)-2-methoxyphenoxy]-3-(piperidin-1-yl)propan-2-ol
• Synonyms: 1-(5-{[[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]methyl}-2-methoxyphenoxy)-3-(1-piperidinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078933
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.0206487
• LogD (pH = 7.4): 0.36540776
• Log P: 2.121679
• Molar Refractivity: 131.7582 cm^3
• Polarizability: 46.64138 Å^3
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.21
• LOG S: -2.62
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 9