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

• ChemBase ID: 848337
• Molecular Formular: C20H27ClN4O2
• Molecular Mass: 390.90698
• Monoisotopic Mass: 390.1822538
• SMILES: N1=C(C(=O)N(CC2CN(CCc3ccc(Cl)cc3)CCC2)C)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N(CC1CCCN(C1)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C20H27ClN4O2/c1-24(20(27)18-8-9-19(26)23-22-18)13-16-3-2-11-25(14-16)12-10-15-4-6-17(21)7-5-15/h4-7,16H,2-3,8-14H2,1H3,(H,23,26)
• InChIKey: YZJJWSYAERMDQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.98
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 2.88

JChem

• Molar Refractivity: 107.1206 cm^3
• Polarizability: 41.124435 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.643716
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9389089
• LogD (pH = 7.4): 0.58689654
• Log P: 2.3238466