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

• ChemBase ID: 341903
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: N1(C(=O)C2=NNC(=O)CC2)C(c2cc(OC)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)C1=NNC(=O)CC1
• InChI: InChI=1S/C17H21N3O3/c1-23-13-6-4-5-12(11-13)15-7-2-3-10-20(15)17(22)14-8-9-16(21)19-18-14/h4-6,11,15H,2-3,7-10H2,1H3,(H,19,21)
• InChIKey: ALSGZWLHAPPGIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.642146
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6546388
• LogD (pH = 7.4): 1.6546171
• Log P: 1.6546391
• Molar Refractivity: 85.6659 cm^3
• Polarizability: 32.96565 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.06
• LOG S: -2.76
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 3