3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase ID: 835156
• Molecular Formular: C19H20ClNO2
• Molecular Mass: 329.8206
• Monoisotopic Mass: 329.11825657
• SMILES: C(=O)(CC(c1c(Cl)cccc1)c1cc(O)ccc1)N1CCCC1
• Canonical SMILES: Oc1cccc(c1)C(c1ccccc1Cl)CC(=O)N1CCCC1
• InChI: InChI=1S/C19H20ClNO2/c20-18-9-2-1-8-16(18)17(14-6-5-7-15(22)12-14)13-19(23)21-10-3-4-11-21/h1-2,5-9,12,17,22H,3-4,10-11,13H2
• InChIKey: SVVQUQPLYIDULK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-1-(pyrrolidin-1-yl)propan-1-one
• Synonyms: 3-[1-(2-chlorophenyl)-3-oxo-3-(1-pyrrolidinyl)propyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.438564
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8230224
• LogD (pH = 7.4): 3.8191395
• Log P: 3.8230722
• Molar Refractivity: 92.5525 cm^3
• Polarizability: 35.75598 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.0
• LOG S: -5.25
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4