5-(dimethylamino)-2-(2-oxo-2-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}ethyl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 600468
• Molecular Formular: C19H26N4O2S
• Molecular Mass: 374.50034
• Monoisotopic Mass: 374.17764709
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N1C(CCc2sccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1cccs1)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C19H26N4O2S/c1-21(2)16-12-18(24)23(20-13-16)14-19(25)22-10-4-3-6-15(22)8-9-17-7-5-11-26-17/h5,7,11-13,15H,3-4,6,8-10,14H2,1-2H3
• InChIKey: WIWLCWLYEBHTEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethylamino)-2-(2-oxo-2-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}ethyl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-(dimethylamino)-2-(2-oxo-2-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}ethyl)pyridazin-3-one
• Synonyms: 5-(dimethylamino)-2-(2-oxo-2-{2-[2-(2-thienyl)ethyl]-1-piperidinyl}ethyl)-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.583194
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0014367
• LogD (pH = 7.4): 2.0014367
• Log P: 2.0014367
• Molar Refractivity: 105.0767 cm^3
• Polarizability: 39.20908 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: 3
• H Donor: 0
• Log P: 0.84
• LOG S: -2.65
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 6