4-(4-chlorophenyl)-1-[2-(hydroxymethyl)-2,5-dihydro-1H-pyrrol-1-yl]butan-1-one

• ChemBase ID: 393721
• Molecular Formular: C15H18ClNO2
• Molecular Mass: 279.76192
• Monoisotopic Mass: 279.1026065
• SMILES: N1(C(=O)CCCc2ccc(Cl)cc2)C(C=CC1)CO
• Canonical SMILES: OCC1C=CCN1C(=O)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C15H18ClNO2/c16-13-8-6-12(7-9-13)3-1-5-15(19)17-10-2-4-14(17)11-18/h2,4,6-9,14,18H,1,3,5,10-11H2
• InChIKey: UIILSPGVECSXQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-1-[2-(hydroxymethyl)-2,5-dihydro-1H-pyrrol-1-yl]butan-1-one
• IUPAC Traditional name: 4-(4-chlorophenyl)-1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]butan-1-one
• Synonyms: {1-[4-(4-chlorophenyl)butanoyl]-2,5-dihydro-1H-pyrrol-2-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.052795
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4699414
• LogD (pH = 7.4): 2.4699414
• Log P: 2.4699414
• Molar Refractivity: 77.3001 cm^3
• Polarizability: 29.625416 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.23
• LOG S: -3.15
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5