2-methyl-6-[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase ID: 379841
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: N1=C(C(=O)N2CC(N3Cc4c(CC3)cccc4)CCC2)CCC(=O)N1C
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)N1CCCC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H26N4O2/c1-22-19(25)9-8-18(21-22)20(26)24-11-4-7-17(14-24)23-12-10-15-5-2-3-6-16(15)13-23/h2-3,5-6,17H,4,7-14H2,1H3
• InChIKey: ZZLQITUJIBQKJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC Traditional name: 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one
• Synonyms: 6-{[3-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]carbonyl}-2-methyl-4,5-dihydro-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.029167
• LogD (pH = 7.4): 0.7443428
• Log P: 1.6499509
• Molar Refractivity: 100.8271 cm^3
• Polarizability: 38.5161 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.54
• LOG S: -3.35
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 2