1-{[5-(oxan-2-yl)furan-2-yl]methyl}-4-(1H-pyrrole-2-carbonyl)piperazine

• ChemBase ID: 693877
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: C(=O)(N1CCN(Cc2oc(cc2)C2OCCCC2)CC1)c1[nH]ccc1
• Canonical SMILES: O=C(c1ccc[nH]1)N1CCN(CC1)Cc1ccc(o1)C1CCCCO1
• InChI: InChI=1S/C19H25N3O3/c23-19(16-4-3-8-20-16)22-11-9-21(10-12-22)14-15-6-7-18(25-15)17-5-1-2-13-24-17/h3-4,6-8,17,20H,1-2,5,9-14H2
• InChIKey: ZWDNMHHNUXAJGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(oxan-2-yl)furan-2-yl]methyl}-4-(1H-pyrrole-2-carbonyl)piperazine
• IUPAC Traditional name: 1-{[5-(oxan-2-yl)furan-2-yl]methyl}-4-(1H-pyrrole-2-carbonyl)piperazine
• Synonyms: 1-(1H-pyrrol-2-ylcarbonyl)-4-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.757144
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9122832
• LogD (pH = 7.4): 1.5876534
• Log P: 1.6088738
• Molar Refractivity: 95.8765 cm^3
• Polarizability: 36.51449 Å^3
• Polar Surface Area: 61.71 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: -0.26
• LOG S: -2.79
• Polar Surface Area: 61.71 Å^2
• Rotatable Bonds: 4