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

• ChemBase ID: 771403
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c1(c2nnc(N3CC(CCc4ccccc4)(CO)CCC3)cc2)n(ccn1)C
• Canonical SMILES: OCC1(CCCN(C1)c1ccc(nn1)c1nccn1C)CCc1ccccc1
• InChI: InChI=1S/C22H27N5O/c1-26-15-13-23-21(26)19-8-9-20(25-24-19)27-14-5-11-22(16-27,17-28)12-10-18-6-3-2-4-7-18/h2-4,6-9,13,15,28H,5,10-12,14,16-17H2,1H3
• InChIKey: CHTDGGSWHNFBDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0699625
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3276782
• LogD (pH = 7.4): 3.3296165
• Log P: 3.3296413
• Molar Refractivity: 123.171 cm^3
• Polarizability: 42.67909 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.7
• LOG S: -4.26
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 6