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

• ChemBase ID: 608670
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C20H26N4O3/c1-15-5-4-6-18(11-15)27-17-7-9-23(10-8-17)20(26)14-24-19(25)12-16(13-21-24)22(2)3/h4-6,11-13,17H,7-10,14H2,1-3H3
• InChIKey: DNXSHVLTXYSEJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.614109
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8863517
• LogD (pH = 7.4): 0.8863518
• Log P: 0.8863518
• Molar Refractivity: 105.2774 cm^3
• Polarizability: 39.306885 Å^3
• Polar Surface Area: 65.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.89
• LOG S: -3.52
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 5