3-chloro-6-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]pyridazine

• ChemBase ID: 793687
• Molecular Formular: C19H22ClN3O2
• Molecular Mass: 359.84988
• Monoisotopic Mass: 359.14005464
• SMILES: N1(c2nnc(cc2)Cl)CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)c1ccc(nn1)Cl
• InChI: InChI=1S/C19H22ClN3O2/c1-12-9-15(10-13(2)19(12)25-3)18(24)14-5-4-8-23(11-14)17-7-6-16(20)21-22-17/h6-7,9-10,14H,4-5,8,11H2,1-3H3
• InChIKey: KACVVDBTCIEABI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]pyridazine
• IUPAC Traditional name: 3-chloro-6-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]pyridazine
• Synonyms: [1-(6-chloropyridazin-3-yl)piperidin-3-yl](4-methoxy-3,5-dimethylphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.502377
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.15483
• LogD (pH = 7.4): 4.154954
• Log P: 4.1549554
• Molar Refractivity: 102.9632 cm^3
• Polarizability: 37.64669 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.65
• LOG S: -4.94
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4