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

• ChemBase ID: 572686
• Molecular Formular: C18H24N4OS
• Molecular Mass: 344.47436
• Monoisotopic Mass: 344.16708241
• SMILES: c1c(=O)n(ncc1N1CCC(CC1)CN)CCSc1ccccc1
• Canonical SMILES: NCC1CCN(CC1)c1cnn(c(=O)c1)CCSc1ccccc1
• InChI: InChI=1S/C18H24N4OS/c19-13-15-6-8-21(9-7-15)16-12-18(23)22(20-14-16)10-11-24-17-4-2-1-3-5-17/h1-5,12,14-15H,6-11,13,19H2
• InChIKey: UVUFYLGRXVSGRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 101.8027 cm^3
• Polarizability: 38.370598 Å^3
• Polar Surface Area: 61.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5798753
• LogD (pH = 7.4): -1.1672467
• Log P: 1.4443575

供应商提供(Chembridge)

• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 1.96
• LOG S: -3.38