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

• ChemBase ID: 563571
• Molecular Formular: C18H22N2O3
• Molecular Mass: 314.37888
• Monoisotopic Mass: 314.16304257
• SMILES: C(=O)(c1n(ccc1)C)N1CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)c1cccn1C
• InChI: InChI=1S/C18H22N2O3/c1-19-11-5-6-15(19)18(21)20-12-9-14(10-13-20)23-17-8-4-3-7-16(17)22-2/h3-8,11,14H,9-10,12-13H2,1-2H3
• InChIKey: SINKPLZRMUXWKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyphenoxy)-1-(1-methyl-1H-pyrrole-2-carbonyl)piperidine
• IUPAC Traditional name: 4-(2-methoxyphenoxy)-1-(1-methylpyrrole-2-carbonyl)piperidine
• Synonyms: 4-(2-methoxyphenoxy)-1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9893394
• LogD (pH = 7.4): 1.9893395
• Log P: 1.9893395
• Molar Refractivity: 88.9102 cm^3
• Polarizability: 33.905952 Å^3
• Polar Surface Area: 43.7 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: 1.07
• LOG S: -2.41
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 4