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

• ChemBase ID: 832597
• Molecular Formular: C22H31FN4O2
• Molecular Mass: 402.5055432
• Monoisotopic Mass: 402.24310447
• SMILES: N1=C(C(=O)N(CC2CN(CCc3cc(F)ccc3)CCC2)CC)CCC(=O)N1C
• Canonical SMILES: CCN(C(=O)C1=NN(C(=O)CC1)C)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C22H31FN4O2/c1-3-27(22(29)20-9-10-21(28)25(2)24-20)16-18-7-5-12-26(15-18)13-11-17-6-4-8-19(23)14-17/h4,6,8,14,18H,3,5,7,9-13,15-16H2,1-2H3
• InChIKey: ZTWGTTUOYWAKRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.55039686
• LogD (pH = 7.4): 1.1675344
• Log P: 2.442988
• Molar Refractivity: 112.1775 cm^3
• Polarizability: 42.60226 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.25
• LOG S: -4.03
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 6