{4-benzyl-1-[6-(propan-2-yl)pyridazin-3-yl]piperidin-4-yl}methanol

• ChemBase ID: 693666
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: n1nc(ccc1N1CCC(Cc2ccccc2)(CC1)CO)C(C)C
• Canonical SMILES: OCC1(CCN(CC1)c1ccc(nn1)C(C)C)Cc1ccccc1
• InChI: InChI=1S/C20H27N3O/c1-16(2)18-8-9-19(22-21-18)23-12-10-20(15-24,11-13-23)14-17-6-4-3-5-7-17/h3-9,16,24H,10-15H2,1-2H3
• InChIKey: KTCKCZYTKBYRFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-benzyl-1-[6-(propan-2-yl)pyridazin-3-yl]piperidin-4-yl}methanol
• IUPAC Traditional name: [4-benzyl-1-(6-isopropylpyridazin-3-yl)piperidin-4-yl]methanol
• Synonyms: [4-benzyl-1-(6-isopropylpyridazin-3-yl)piperidin-4-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094916
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.56942
• LogD (pH = 7.4): 3.587989
• Log P: 3.5882308
• Molar Refractivity: 99.9358 cm^3
• Polarizability: 37.435104 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.08
• LOG S: -4.2
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 5