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

• ChemBase ID: 653145
• Molecular Formular: C22H29FN4O2
• Molecular Mass: 400.4896632
• Monoisotopic Mass: 400.22745441
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N(CC1CN(CCc2cc(F)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(=O)n(n1)C)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C22H29FN4O2/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/h4,6,8-10,14,18H,3,5,7,11-13,15-16H2,1-2H3
• InChIKey: LFWKUXKVMAEXRA-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-1,6-dihydropyridazine-3-carboxamide
• IUPAC Traditional name: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1-methyl-6-oxopyridazine-3-carboxamide
• Synonyms: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)-1-methyl-6-oxo-1,6-dihydro-3-pyridazinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.42499483
• LogD (pH = 7.4): 1.2929363
• Log P: 2.56839
• Molar Refractivity: 113.2475 cm^3
• Polarizability: 42.35734 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: 1.23
• LOG S: -3.69
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 6