4-(4-methoxyphenoxy)-1-(1H-pyrrole-3-carbonyl)piperidine

• ChemBase ID: 496212
• Molecular Formular: C17H20N2O3
• Molecular Mass: 300.3523
• Monoisotopic Mass: 300.14739251
• SMILES: C(=O)(c1c[nH]cc1)N1CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)c1c[nH]cc1
• InChI: InChI=1S/C17H20N2O3/c1-21-14-2-4-15(5-3-14)22-16-7-10-19(11-8-16)17(20)13-6-9-18-12-13/h2-6,9,12,16,18H,7-8,10-11H2,1H3
• InChIKey: PLEUTTVOSMAALB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenoxy)-1-(1H-pyrrole-3-carbonyl)piperidine
• IUPAC Traditional name: 4-(4-methoxyphenoxy)-1-(1H-pyrrole-3-carbonyl)piperidine
• Synonyms: 4-(4-methoxyphenoxy)-1-(1H-pyrrol-3-ylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.707982
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8456622
• LogD (pH = 7.4): 1.8456622
• Log P: 1.8456624
• Molar Refractivity: 84.136 cm^3
• Polarizability: 32.14423 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 1.12
• LOG S: -2.35