N,1-dimethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase ID: 457995
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: N1=C(C(=O)N(CC2CN(CCc3c(C)cccc3)CCC2)C)CCC(=O)N1C
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)N(CC1CCCN(C1)CCc1ccccc1C)C
• InChI: InChI=1S/C22H32N4O2/c1-17-7-4-5-9-19(17)12-14-26-13-6-8-18(16-26)15-24(2)22(28)20-10-11-21(27)25(3)23-20/h4-5,7,9,18H,6,8,10-16H2,1-3H3
• InChIKey: IKWZCJBHJIUQFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1-dimethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC Traditional name: N,1-dimethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
• Synonyms: N,1-dimethyl-N-({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8967423
• LogD (pH = 7.4): 0.47230935
• Log P: 2.4568994
• Molar Refractivity: 112.2537 cm^3
• Polarizability: 42.85179 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.02
• LOG S: -3.87
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 6