{1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-3-(2-phenoxyethyl)piperidin-3-yl}methanol

• ChemBase ID: 595462
• Molecular Formular: C22H27N5O2
• Molecular Mass: 393.48208
• Monoisotopic Mass: 393.21647513
• SMILES: c1(c2nnc(N3CC(CO)(CCOc4ccccc4)CCC3)cc2)n(ccn1)C
• Canonical SMILES: OCC1(CCCN(C1)c1ccc(nn1)c1nccn1C)CCOc1ccccc1
• InChI: InChI=1S/C22H27N5O2/c1-26-14-12-23-21(26)19-8-9-20(25-24-19)27-13-5-10-22(16-27,17-28)11-15-29-18-6-3-2-4-7-18/h2-4,6-9,12,14,28H,5,10-11,13,15-17H2,1H3
• InChIKey: PTWBVGATQPUCCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-3-(2-phenoxyethyl)piperidin-3-yl}methanol
• IUPAC Traditional name: {1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-3-(2-phenoxyethyl)piperidin-3-yl}methanol
• Synonyms: [1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-3-(2-phenoxyethyl)piperidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.066526
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6467786
• LogD (pH = 7.4): 2.648717
• Log P: 2.6487417
• Molar Refractivity: 124.6636 cm^3
• Polarizability: 43.427654 Å^3
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.24
• LOG S: -3.98
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 7