[1-(6-methylpyridazin-3-yl)piperidin-4-yl](thiophen-2-yl)methanol

• ChemBase ID: 761771
• Molecular Formular: C15H19N3OS
• Molecular Mass: 289.39586
• Monoisotopic Mass: 289.12488324
• SMILES: N1(c2nnc(cc2)C)CCC(C(c2sccc2)O)CC1
• Canonical SMILES: Cc1ccc(nn1)N1CCC(CC1)C(c1cccs1)O
• InChI: InChI=1S/C15H19N3OS/c1-11-4-5-14(17-16-11)18-8-6-12(7-9-18)15(19)13-3-2-10-20-13/h2-5,10,12,15,19H,6-9H2,1H3
• InChIKey: AXVNNMLIJXOLFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(6-methylpyridazin-3-yl)piperidin-4-yl](thiophen-2-yl)methanol
• IUPAC Traditional name: [1-(6-methylpyridazin-3-yl)piperidin-4-yl](thiophen-2-yl)methanol
• Synonyms: [1-(6-methyl-3-pyridazinyl)-4-piperidinyl](2-thienyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.816729
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0516338
• LogD (pH = 7.4): 2.085014
• Log P: 2.0854568
• Molar Refractivity: 82.813 cm^3
• Polarizability: 30.639526 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.77
• LOG S: -2.83
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 3