3-[4-(3-methoxypropyl)piperazin-1-yl]-N-(2-methylphenyl)-3-oxopropanamide

• ChemBase ID: 580429
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: C(=O)(N1CCN(CC1)CCCOC)CC(=O)Nc1c(C)cccc1
• Canonical SMILES: COCCCN1CCN(CC1)C(=O)CC(=O)Nc1ccccc1C
• InChI: InChI=1S/C18H27N3O3/c1-15-6-3-4-7-16(15)19-17(22)14-18(23)21-11-9-20(10-12-21)8-5-13-24-2/h3-4,6-7H,5,8-14H2,1-2H3,(H,19,22)
• InChIKey: IQNSZIKZIHQJKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(3-methoxypropyl)piperazin-1-yl]-N-(2-methylphenyl)-3-oxopropanamide
• IUPAC Traditional name: 3-[4-(3-methoxypropyl)piperazin-1-yl]-N-(2-methylphenyl)-3-oxopropanamide
• Synonyms: 3-[4-(3-methoxypropyl)piperazin-1-yl]-N-(2-methylphenyl)-3-oxopropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.133017
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.88423026
• LogD (pH = 7.4): 0.7572554
• Log P: 1.1171193
• Molar Refractivity: 95.8809 cm^3
• Polarizability: 36.250862 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.42
• LOG S: -2.84
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7