3-(3-chlorophenyl)-1-(4-hydroxypiperidin-1-yl)-3-phenylpropan-1-one

• ChemBase ID: 547163
• Molecular Formular: C20H22ClNO2
• Molecular Mass: 343.84718
• Monoisotopic Mass: 343.13390663
• SMILES: C(=O)(N1CCC(CC1)O)CC(c1cc(Cl)ccc1)c1ccccc1
• Canonical SMILES: OC1CCN(CC1)C(=O)CC(c1cccc(c1)Cl)c1ccccc1
• InChI: InChI=1S/C20H22ClNO2/c21-17-8-4-7-16(13-17)19(15-5-2-1-3-6-15)14-20(24)22-11-9-18(23)10-12-22/h1-8,13,18-19,23H,9-12,14H2
• InChIKey: UPMAUPTWVKPVOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorophenyl)-1-(4-hydroxypiperidin-1-yl)-3-phenylpropan-1-one
• IUPAC Traditional name: 3-(3-chlorophenyl)-1-(4-hydroxypiperidin-1-yl)-3-phenylpropan-1-one
• Synonyms: 1-[3-(3-chlorophenyl)-3-phenylpropanoyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177588
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0388994
• LogD (pH = 7.4): 3.0388997
• Log P: 3.0388997
• Molar Refractivity: 96.7549 cm^3
• Polarizability: 37.610264 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: 2.14
• LOG S: -4.88
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4