N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide

• ChemBase ID: 697878
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: N1(c2cc(ccc2)C)CCN(CCC(=O)NCC(c2ccc(cc2)O)O)CC1
• Canonical SMILES: O=C(CCN1CCN(CC1)c1cccc(c1)C)NCC(c1ccc(cc1)O)O
• InChI: InChI=1S/C22H29N3O3/c1-17-3-2-4-19(15-17)25-13-11-24(12-14-25)10-9-22(28)23-16-21(27)18-5-7-20(26)8-6-18/h2-8,15,21,26-27H,9-14,16H2,1H3,(H,23,28)
• InChIKey: HGVZRALHHCEJEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.491957
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.23133789
• LogD (pH = 7.4): 1.5386723
• Log P: 2.1817284
• Molar Refractivity: 111.6368 cm^3
• Polarizability: 42.62517 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.81
• LOG S: -2.96
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 7