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

• ChemBase ID: 562329
• Molecular Formular: C22H34N4O3
• Molecular Mass: 402.53036
• Monoisotopic Mass: 402.26309097
• SMILES: c1(cn(nc1)C)CN(Cc1cc(OCC(CN2CCCCC2)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CN(Cc1cnn(c1)C)C
• InChI: InChI=1S/C22H34N4O3/c1-24(14-19-12-23-25(2)15-19)13-18-7-8-21(28-3)22(11-18)29-17-20(27)16-26-9-5-4-6-10-26/h7-8,11-12,15,20,27H,4-6,9-10,13-14,16-17H2,1-3H3
• InChIKey: OOMXETGNNJSSNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-methoxy-5-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-[2-methoxy-5-({methyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• Synonyms: 1-[2-methoxy-5-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]-3-piperidin-1-ylpropan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078933
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.1055677
• LogD (pH = 7.4): 0.26397276
• Log P: 1.9903089
• Molar Refractivity: 127.1667 cm^3
• Polarizability: 44.880173 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: 6
• H Donor: 1
• Log P: 2.49
• LOG S: -3.25
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 10