2-{2-[3-(4-chlorophenyl)piperidin-1-yl]-2-oxoethyl}-5-(dimethylamino)-2,3-dihydropyridazin-3-one

• ChemBase ID: 501962
• Molecular Formular: C19H23ClN4O2
• Molecular Mass: 374.86452
• Monoisotopic Mass: 374.15095368
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N1CC(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C1CCCN(C1)C(=O)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C19H23ClN4O2/c1-22(2)17-10-18(25)24(21-11-17)13-19(26)23-9-3-4-15(12-23)14-5-7-16(20)8-6-14/h5-8,10-11,15H,3-4,9,12-13H2,1-2H3
• InChIKey: VSUKVTXCVOQPHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[3-(4-chlorophenyl)piperidin-1-yl]-2-oxoethyl}-5-(dimethylamino)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-{2-[3-(4-chlorophenyl)piperidin-1-yl]-2-oxoethyl}-5-(dimethylamino)pyridazin-3-one
• Synonyms: 2-{2-[3-(4-chlorophenyl)piperidin-1-yl]-2-oxoethyl}-5-(dimethylamino)pyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.610051
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6739067
• LogD (pH = 7.4): 1.6739068
• Log P: 1.6739068
• Molar Refractivity: 103.7654 cm^3
• Polarizability: 38.73806 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.4
• LOG S: -3.98
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4