N-methyl-3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]propanamide

• ChemBase ID: 434813
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: N1=C(CCC(=O)N(C2CN(CCCc3ccccc3)CCC2)C)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)CCC(=O)N(C1CCCN(C1)CCCc1ccccc1)C
• InChI: InChI=1S/C22H32N4O2/c1-25(22(28)14-12-19-11-13-21(27)24-23-19)20-10-6-16-26(17-20)15-5-9-18-7-3-2-4-8-18/h2-4,7-8,20H,5-6,9-17H2,1H3,(H,24,27)
• InChIKey: KZWWPZLLPZJZED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-methyl-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]propanamide
• Synonyms: N-methyl-3-(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)-N-[1-(3-phenylpropyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.8850155
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1417701
• LogD (pH = 7.4): 0.50997996
• Log P: 1.9848847
• Molar Refractivity: 111.0752 cm^3
• Polarizability: 42.929928 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.08
• LOG S: -4.01
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 8