N-(2-hydroxy-3-methoxypropyl)-N-methyl-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide

• ChemBase ID: 656264
• Molecular Formular: C19H31N3O3
• Molecular Mass: 349.46774
• Monoisotopic Mass: 349.23654187
• SMILES: N1(c2cc(ccc2)C)CCN(CCC(=O)N(CC(O)COC)C)CC1
• Canonical SMILES: COCC(CN(C(=O)CCN1CCN(CC1)c1cccc(c1)C)C)O
• InChI: InChI=1S/C19H31N3O3/c1-16-5-4-6-17(13-16)22-11-9-21(10-12-22)8-7-19(24)20(2)14-18(23)15-25-3/h4-6,13,18,23H,7-12,14-15H2,1-3H3
• InChIKey: APVYYQVIMFRUFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.080535
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5115355
• LogD (pH = 7.4): 0.26258305
• Log P: 1.1199257
• Molar Refractivity: 100.9835 cm^3
• Polarizability: 38.6513 Å^3
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 8

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.56
• LOG S: -3.08
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 8