3-(3-chlorophenyl)-1-[4-(2-hydroxyethyl)piperidin-1-yl]-3-phenylpropan-1-one

• ChemBase ID: 503339
• Molecular Formular: C22H26ClNO2
• Molecular Mass: 371.90034
• Monoisotopic Mass: 371.16520676
• SMILES: C(=O)(N1CCC(CC1)CCO)CC(c1cc(Cl)ccc1)c1ccccc1
• Canonical SMILES: OCCC1CCN(CC1)C(=O)CC(c1cccc(c1)Cl)c1ccccc1
• InChI: InChI=1S/C22H26ClNO2/c23-20-8-4-7-19(15-20)21(18-5-2-1-3-6-18)16-22(26)24-12-9-17(10-13-24)11-14-25/h1-8,15,17,21,25H,9-14,16H2
• InChIKey: JYPGLVJXXVYGOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorophenyl)-1-[4-(2-hydroxyethyl)piperidin-1-yl]-3-phenylpropan-1-one
• IUPAC Traditional name: 3-(3-chlorophenyl)-1-[4-(2-hydroxyethyl)piperidin-1-yl]-3-phenylpropan-1-one
• Synonyms: 2-{1-[3-(3-chlorophenyl)-3-phenylpropanoyl]-4-piperidinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.086569
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.866115
• LogD (pH = 7.4): 3.8661153
• Log P: 3.8661153
• Molar Refractivity: 106.2509 cm^3
• Polarizability: 41.29447 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.29
• LOG S: -5.51
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 6