2-{4-[4-(aminomethyl)piperidin-1-yl]-6-oxo-1,6-dihydropyridazin-1-yl}ethyl benzoate

• ChemBase ID: 505833
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1c(=O)n(ncc1N1CCC(CC1)CN)CCOC(=O)c1ccccc1
• Canonical SMILES: NCC1CCN(CC1)c1cnn(c(=O)c1)CCOC(=O)c1ccccc1
• InChI: InChI=1S/C19H24N4O3/c20-13-15-6-8-22(9-7-15)17-12-18(24)23(21-14-17)10-11-26-19(25)16-4-2-1-3-5-16/h1-5,12,14-15H,6-11,13,20H2
• InChIKey: HBMFUWIJBHCTPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(aminomethyl)piperidin-1-yl]-6-oxo-1,6-dihydropyridazin-1-yl}ethyl benzoate
• IUPAC Traditional name: 2-{4-[4-(aminomethyl)piperidin-1-yl]-6-oxopyridazin-1-yl}ethyl benzoate
• Synonyms: 2-[4-[4-(aminomethyl)-1-piperidinyl]-6-oxo-1(6H)-pyridazinyl]ethyl benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9449294
• LogD (pH = 7.4): -1.5323014
• Log P: 1.0793028
• Molar Refractivity: 100.8659 cm^3
• Polarizability: 37.915634 Å^3
• Polar Surface Area: 88.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.36
• LOG S: -2.96
• Polar Surface Area: 90.45 Å^2
• Rotatable Bonds: 7