2-(3-methoxyphenyl)-1-(1-methyl-1H-pyrrole-2-carbonyl)piperidine

• ChemBase ID: 603239
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: C(=O)(N1C(c2cc(OC)ccc2)CCCC1)c1n(ccc1)C
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)c1cccn1C
• InChI: InChI=1S/C18H22N2O2/c1-19-11-6-10-17(19)18(21)20-12-4-3-9-16(20)14-7-5-8-15(13-14)22-2/h5-8,10-11,13,16H,3-4,9,12H2,1-2H3
• InChIKey: GKFIFQYYVVBCEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)-1-(1-methyl-1H-pyrrole-2-carbonyl)piperidine
• IUPAC Traditional name: 2-(3-methoxyphenyl)-1-(1-methylpyrrole-2-carbonyl)piperidine
• Synonyms: 2-(3-methoxyphenyl)-1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9717345
• LogD (pH = 7.4): 2.9717345
• Log P: 2.9717345
• Molar Refractivity: 87.3508 cm^3
• Polarizability: 33.21883 Å^3
• Polar Surface Area: 34.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.54
• LOG S: -2.69
• Polar Surface Area: 34.47 Å^2
• Rotatable Bonds: 3