4-{2-methyl-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]propan-2-yl}morpholine

• ChemBase ID: 653144
• Molecular Formular: C17H28N4O2
• Molecular Mass: 320.42982
• Monoisotopic Mass: 320.22122616
• SMILES: C(=O)(N1CCN(CC(N2CCOCC2)(C)C)CC1)c1[nH]ccc1
• Canonical SMILES: O=C(c1ccc[nH]1)N1CCN(CC1)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C17H28N4O2/c1-17(2,21-10-12-23-13-11-21)14-19-6-8-20(9-7-19)16(22)15-4-3-5-18-15/h3-5,18H,6-14H2,1-2H3
• InChIKey: GUQWUISWLHABPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-methyl-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]propan-2-yl}morpholine
• IUPAC Traditional name: 4-{2-methyl-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]propan-2-yl}morpholine
• Synonyms: 4-{1,1-dimethyl-2-[4-(1H-pyrrol-2-ylcarbonyl)piperazin-1-yl]ethyl}morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.757145
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8926913
• LogD (pH = 7.4): -0.10536433
• Log P: 0.61553884
• Molar Refractivity: 91.7668 cm^3
• Polarizability: 35.262264 Å^3
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.03
• LOG S: -1.97
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 4