1-(6-methylpyridazin-3-yl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

• ChemBase ID: 777966
• Molecular Formular: C15H24N4O
• Molecular Mass: 276.37726
• Monoisotopic Mass: 276.19501141
• SMILES: N1(c2nnc(cc2)C)CC(CC1)(CN1CCCCC1)O
• Canonical SMILES: Cc1ccc(nn1)N1CCC(C1)(O)CN1CCCCC1
• InChI: InChI=1S/C15H24N4O/c1-13-5-6-14(17-16-13)19-10-7-15(20,12-19)11-18-8-3-2-4-9-18/h5-6,20H,2-4,7-12H2,1H3
• InChIKey: XYFGGKGWKDPHPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methylpyridazin-3-yl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• IUPAC Traditional name: 1-(6-methylpyridazin-3-yl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• Synonyms: 1-(6-methylpyridazin-3-yl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.984544
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.641013
• LogD (pH = 7.4): -1.1182134
• Log P: 0.66055423
• Molar Refractivity: 82.0076 cm^3
• Polarizability: 30.55166 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.63
• LOG S: -0.75
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 3