1-{1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]piperidin-4-yl}-2-phenylethan-1-ol

• ChemBase ID: 490424
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(c2nnc(N3CCC(C(Cc4ccccc4)O)CC3)cc2)n(ccn1)C
• Canonical SMILES: OC(C1CCN(CC1)c1ccc(nn1)c1nccn1C)Cc1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-25-14-11-22-21(25)18-7-8-20(24-23-18)26-12-9-17(10-13-26)19(27)15-16-5-3-2-4-6-16/h2-8,11,14,17,19,27H,9-10,12-13,15H2,1H3
• InChIKey: FVUCGJMEZYGDGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]piperidin-4-yl}-2-phenylethan-1-ol
• IUPAC Traditional name: 1-{1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]piperidin-4-yl}-2-phenylethanol
• Synonyms: 1-{1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]piperidin-4-yl}-2-phenylethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8344755
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8437235
• LogD (pH = 7.4): 2.8456683
• Log P: 2.845693
• Molar Refractivity: 118.6677 cm^3
• Polarizability: 40.833977 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.07
• LOG S: -3.62
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 5