5-(piperidin-1-yl)-2-(pyridin-2-ylmethyl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 546944
• Molecular Formular: C15H18N4O
• Molecular Mass: 270.32962
• Monoisotopic Mass: 270.14806122
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)Cc1ncccc1
• Canonical SMILES: O=c1cc(cnn1Cc1ccccn1)N1CCCCC1
• InChI: InChI=1S/C15H18N4O/c20-15-10-14(18-8-4-1-5-9-18)11-17-19(15)12-13-6-2-3-7-16-13/h2-3,6-7,10-11H,1,4-5,8-9,12H2
• InChIKey: KHBVIWWMTZOTIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(piperidin-1-yl)-2-(pyridin-2-ylmethyl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-(piperidin-1-yl)-2-(pyridin-2-ylmethyl)pyridazin-3-one
• Synonyms: 5-(1-piperidinyl)-2-(2-pyridinylmethyl)-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0253779
• LogD (pH = 7.4): 1.0407652
• Log P: 1.0409651
• Molar Refractivity: 78.6273 cm^3
• Polarizability: 29.215746 Å^3
• Polar Surface Area: 48.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.44
• LOG S: -1.1
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3