5-[4-(aminomethyl)piperidin-1-yl]-2-(pyridin-4-ylmethyl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 318205
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: c1c(=O)n(ncc1N1CCC(CC1)CN)Cc1ccncc1
• Canonical SMILES: NCC1CCN(CC1)c1cnn(c(=O)c1)Cc1ccncc1
• InChI: InChI=1S/C16H21N5O/c17-10-13-3-7-20(8-4-13)15-9-16(22)21(19-11-15)12-14-1-5-18-6-2-14/h1-2,5-6,9,11,13H,3-4,7-8,10,12,17H2
• InChIKey: OGRPMKLBYVZUHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(aminomethyl)piperidin-1-yl]-2-(pyridin-4-ylmethyl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-[4-(aminomethyl)piperidin-1-yl]-2-(pyridin-4-ylmethyl)pyridazin-3-one
• Synonyms: 5-[4-(aminomethyl)-1-piperidinyl]-2-(4-pyridinylmethyl)-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.3522944
• LogD (pH = 7.4): -2.8323073
• Log P: -0.21909435
• Molar Refractivity: 87.2073 cm^3
• Polarizability: 32.582615 Å^3
• Polar Surface Area: 74.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.07
• LOG S: -1.45
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 4