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

• ChemBase ID: 848930
• Molecular Formular: C22H34N4O3
• Molecular Mass: 402.53036
• Monoisotopic Mass: 402.26309097
• SMILES: n1c([nH]cc1C)CN(Cc1cc(OCC(CN2CCCCC2)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CN(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C22H34N4O3/c1-17-12-23-22(24-17)15-25(2)13-18-7-8-20(28-3)21(11-18)29-16-19(27)14-26-9-5-4-6-10-26/h7-8,11-12,19,27H,4-6,9-10,13-16H2,1-3H3,(H,23,24)
• InChIKey: AZMOMLPAKRHQMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.742389
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.510187
• LogD (pH = 7.4): 0.2532275
• Log P: 1.6485155
• Molar Refractivity: 115.1366 cm^3
• Polarizability: 44.89263 Å^3
• Polar Surface Area: 73.85 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.85
• LOG S: -3.56
• Polar Surface Area: 73.85 Å^2
• Rotatable Bonds: 10