methyl 4-[4-(1-methyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]benzoate

• ChemBase ID: 752357
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: C(=O)(c1n(ccc1)C)N1CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1cccn1C
• InChI: InChI=1S/C18H21N3O3/c1-19-9-3-4-16(19)17(22)21-12-10-20(11-13-21)15-7-5-14(6-8-15)18(23)24-2/h3-9H,10-13H2,1-2H3
• InChIKey: QQDLMGYKZVCYEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[4-(1-methyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]benzoate
• IUPAC Traditional name: methyl 4-[4-(1-methylpyrrole-2-carbonyl)piperazin-1-yl]benzoate
• Synonyms: methyl 4-{4-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-1-piperazinyl}benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2364838
• LogD (pH = 7.4): 2.236516
• Log P: 2.2365162
• Molar Refractivity: 93.0367 cm^3
• Polarizability: 34.438087 Å^3
• Polar Surface Area: 54.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.54
• LOG S: -2.05
• Polar Surface Area: 54.78 Å^2
• Rotatable Bonds: 4