[3-(3-methylbut-2-en-1-yl)-1-(pyridazine-3-carbonyl)piperidin-3-yl]methanol

• ChemBase ID: 642398
• Molecular Formular: C16H23N3O2
• Molecular Mass: 289.37272
• Monoisotopic Mass: 289.17902699
• SMILES: N1(C(=O)c2nnccc2)CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cccnn1)CC=C(C)C
• InChI: InChI=1S/C16H23N3O2/c1-13(2)6-8-16(12-20)7-4-10-19(11-16)15(21)14-5-3-9-17-18-14/h3,5-6,9,20H,4,7-8,10-12H2,1-2H3
• InChIKey: KTOFCRKLLRGDEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(3-methylbut-2-en-1-yl)-1-(pyridazine-3-carbonyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [3-(3-methylbut-2-en-1-yl)-1-(pyridazine-3-carbonyl)piperidin-3-yl]methanol
• Synonyms: [3-(3-methyl-2-buten-1-yl)-1-(3-pyridazinylcarbonyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060648
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.98735887
• LogD (pH = 7.4): 0.9873604
• Log P: 0.9873605
• Molar Refractivity: 84.2522 cm^3
• Polarizability: 31.296036 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.48
• LOG S: -1.72
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4