6-{3-[(4-methoxyphenyl)amino]piperidine-1-carbonyl}-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase ID: 334049
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: N1=C(C(=O)N2CC(Nc3ccc(cc3)OC)CCC2)CCC(=O)N1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)C1=NNC(=O)CC1
• InChI: InChI=1S/C17H22N4O3/c1-24-14-6-4-12(5-7-14)18-13-3-2-10-21(11-13)17(23)15-8-9-16(22)20-19-15/h4-7,13,18H,2-3,8-11H2,1H3,(H,20,22)
• InChIKey: FABLXJVZGVSNOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[(4-methoxyphenyl)amino]piperidine-1-carbonyl}-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC Traditional name: 6-{3-[(4-methoxyphenyl)amino]piperidine-1-carbonyl}-4,5-dihydro-2H-pyridazin-3-one
• Synonyms: 6-({3-[(4-methoxyphenyl)amino]-1-piperidinyl}carbonyl)-4,5-dihydro-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.6422825
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.47896796
• LogD (pH = 7.4): 0.75511277
• Log P: 0.7600964
• Molar Refractivity: 90.7351 cm^3
• Polarizability: 34.122833 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.0
• LOG S: -3.71
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 3