N-[(3,4-difluorophenyl)methyl]-3-[1-(pyridazine-4-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 331903
• Molecular Formular: C20H22F2N4O2
• Molecular Mass: 388.4110864
• Monoisotopic Mass: 388.1710824
• SMILES: N1(C(=O)c2cnncc2)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)c1ccnnc1
• InChI: InChI=1S/C20H22F2N4O2/c21-17-5-3-15(10-18(17)22)11-23-19(27)6-4-14-2-1-9-26(13-14)20(28)16-7-8-24-25-12-16/h3,5,7-8,10,12,14H,1-2,4,6,9,11,13H2,(H,23,27)
• InChIKey: CVBILJRRQAKKCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-difluorophenyl)methyl]-3-[1-(pyridazine-4-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(3,4-difluorophenyl)methyl]-3-[1-(pyridazine-4-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(3,4-difluorobenzyl)-3-[1-(pyridazin-4-ylcarbonyl)piperidin-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.857088
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2846341
• LogD (pH = 7.4): 1.2846406
• Log P: 1.2846408
• Molar Refractivity: 101.8815 cm^3
• Polarizability: 37.45783 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.38
• LOG S: -3.02
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 6