2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)-1-[3-(thiophene-2-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 551522
• Molecular Formular: C25H28N6O3S
• Molecular Mass: 492.59322
• Monoisotopic Mass: 492.19435979
• SMILES: N1(C(=O)COc2nnc(N3CCN(c4ncccc4)CC3)cc2)CC(C(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccs1)COc1ccc(nn1)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C25H28N6O3S/c32-24(31-11-3-5-19(17-31)25(33)20-6-4-16-35-20)18-34-23-9-8-22(27-28-23)30-14-12-29(13-15-30)21-7-1-2-10-26-21/h1-2,4,6-10,16,19H,3,5,11-15,17-18H2
• InChIKey: JLGJLTDYTSPUHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)-1-[3-(thiophene-2-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)-1-[3-(thiophene-2-carbonyl)piperidin-1-yl]ethanone
• Synonyms: {1-[({6-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridazinyl}oxy)acetyl]-3-piperidinyl}(2-thienyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.228638
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 2.177024
• LogD (pH = 7.4): 3.0027025
• Log P: 3.0446472
• Molar Refractivity: 136.6235 cm^3
• Polarizability: 50.415794 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.5
• LOG S: -5.6
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 7