N,2-dimethyl-N-{1-[1-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidin-4-yl]-2-phenylethyl}furan-3-carboxamide

• ChemBase ID: 517711
• Molecular Formular: C25H30N4O4
• Molecular Mass: 450.5301
• Monoisotopic Mass: 450.22670546
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)C3=NNC(=O)CC3)CC2)Cc2ccccc2)C)c(occ1)C
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCC(CC1)C(N(C(=O)c1ccoc1C)C)Cc1ccccc1
• InChI: InChI=1S/C25H30N4O4/c1-17-20(12-15-33-17)24(31)28(2)22(16-18-6-4-3-5-7-18)19-10-13-29(14-11-19)25(32)21-8-9-23(30)27-26-21/h3-7,12,15,19,22H,8-11,13-14,16H2,1-2H3,(H,27,30)
• InChIKey: RKBPIKOYHNMIIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2-dimethyl-N-{1-[1-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidin-4-yl]-2-phenylethyl}furan-3-carboxamide
• IUPAC Traditional name: N,2-dimethyl-N-{1-[1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidin-4-yl]-2-phenylethyl}furan-3-carboxamide
• Synonyms: N,2-dimethyl-N-(1-{1-[(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)carbonyl]-4-piperidinyl}-2-phenylethyl)-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.642298
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1588876
• LogD (pH = 7.4): 2.158866
• Log P: 2.1588879
• Molar Refractivity: 124.6896 cm^3
• Polarizability: 47.049072 Å^3
• Polar Surface Area: 95.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.9
• LOG S: -4.46
• Polar Surface Area: 95.22 Å^2
• Rotatable Bonds: 6