4-(4-methoxyphenoxy)-1-(1H-pyrrole-2-carbonyl)piperidine

• ChemBase ID: 729889
• Molecular Formular: C17H20N2O3
• Molecular Mass: 300.3523
• Monoisotopic Mass: 300.14739251
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(cc1)OC)c1[nH]ccc1
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C17H20N2O3/c1-21-13-4-6-14(7-5-13)22-15-8-11-19(12-9-15)17(20)16-3-2-10-18-16/h2-7,10,15,18H,8-9,11-12H2,1H3
• InChIKey: YAPLSEUWZSECBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenoxy)-1-(1H-pyrrole-2-carbonyl)piperidine
• IUPAC Traditional name: 4-(4-methoxyphenoxy)-1-(1H-pyrrole-2-carbonyl)piperidine
• Synonyms: 4-(4-methoxyphenoxy)-1-(1H-pyrrol-2-ylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.760598
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7656634
• LogD (pH = 7.4): 1.7656633
• Log P: 1.7656634
• Molar Refractivity: 84.0135 cm^3
• Polarizability: 32.144787 Å^3
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.75
• LOG S: -2.03
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 4