2-methyl-5-(4-{2-[1-(propan-2-yl)piperidin-4-yl]acetyl}piperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 388325
• Molecular Formular: C19H31N5O2
• Molecular Mass: 361.48174
• Monoisotopic Mass: 361.24777526
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)CC2CCN(CC2)C(C)C)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cnn(c(=O)c1)C)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C19H31N5O2/c1-15(2)22-6-4-16(5-7-22)12-19(26)24-10-8-23(9-11-24)17-13-18(25)21(3)20-14-17/h13-16H,4-12H2,1-3H3
• InChIKey: YCBRVNPMFOCCFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(4-{2-[1-(propan-2-yl)piperidin-4-yl]acetyl}piperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-{4-[2-(1-isopropylpiperidin-4-yl)acetyl]piperazin-1-yl}-2-methylpyridazin-3-one
• Synonyms: 5-{4-[(1-isopropyl-4-piperidinyl)acetyl]-1-piperazinyl}-2-methyl-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.2097485
• LogD (pH = 7.4): -1.7996265
• Log P: 0.12495062
• Molar Refractivity: 104.3419 cm^3
• Polarizability: 39.114304 Å^3
• Polar Surface Area: 59.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.74
• LOG S: -2.47
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 4