2-methoxy-1-(4-methyl-2-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}piperazin-1-yl)ethan-1-one

• ChemBase ID: 636390
• Molecular Formular: C21H32N4O3
• Molecular Mass: 388.50378
• Monoisotopic Mass: 388.2474409
• SMILES: C1(N(C(=O)COC)CCN(C1)C)C(=O)N1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: COCC(=O)N1CCN(CC1C(=O)N1CCN(CC1)Cc1cccc(c1)C)C
• InChI: InChI=1S/C21H32N4O3/c1-17-5-4-6-18(13-17)14-23-8-10-24(11-9-23)21(27)19-15-22(2)7-12-25(19)20(26)16-28-3/h4-6,13,19H,7-12,14-16H2,1-3H3
• InChIKey: QGZYHCGNAGRLBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-(4-methyl-2-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}piperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-methoxy-1-(4-methyl-2-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}piperazin-1-yl)ethanone
• Synonyms: 1-(methoxyacetyl)-4-methyl-2-{[4-(3-methylbenzyl)-1-piperazinyl]carbonyl}piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.718288
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.4408388
• LogD (pH = 7.4): 0.23163918
• Log P: 0.50542504
• Molar Refractivity: 109.9122 cm^3
• Polarizability: 42.580326 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.24
• LOG S: -3.09
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 5