1-ethyl-4-{[4-(4-methoxyphenoxy)piperidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase ID: 655335
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(cn(c(c1)C#N)CC)CN1CCC(Oc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)Cc1cn(c(c1)C#N)CC
• InChI: InChI=1S/C20H25N3O2/c1-3-23-15-16(12-17(23)13-21)14-22-10-8-20(9-11-22)25-19-6-4-18(24-2)5-7-19/h4-7,12,15,20H,3,8-11,14H2,1-2H3
• InChIKey: MTEZFLCWVYPPEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-{[4-(4-methoxyphenoxy)piperidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 1-ethyl-4-{[4-(4-methoxyphenoxy)piperidin-1-yl]methyl}pyrrole-2-carbonitrile
• Synonyms: 1-ethyl-4-{[4-(4-methoxyphenoxy)-1-piperidinyl]methyl}-1H-pyrrole-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.52598244
• LogD (pH = 7.4): 2.266258
• Log P: 2.845648
• Molar Refractivity: 99.0513 cm^3
• Polarizability: 38.104267 Å^3
• Polar Surface Area: 50.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.99
• LOG S: -3.49
• Polar Surface Area: 50.42 Å^2
• Rotatable Bonds: 6