1-[1-(3-hydroxy-4-methylbenzoyl)piperidin-3-yl]-3-phenylpropan-1-one

• ChemBase ID: 860372
• Molecular Formular: C22H25NO3
• Molecular Mass: 351.4388
• Monoisotopic Mass: 351.18344367
• SMILES: N1(C(=O)c2cc(c(cc2)C)O)CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1ccc(c(c1)O)C)CCc1ccccc1
• InChI: InChI=1S/C22H25NO3/c1-16-9-11-18(14-21(16)25)22(26)23-13-5-8-19(15-23)20(24)12-10-17-6-3-2-4-7-17/h2-4,6-7,9,11,14,19,25H,5,8,10,12-13,15H2,1H3
• InChIKey: IMZDPKPXFYEUBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3-hydroxy-4-methylbenzoyl)piperidin-3-yl]-3-phenylpropan-1-one
• IUPAC Traditional name: 1-[1-(3-hydroxy-4-methylbenzoyl)piperidin-3-yl]-3-phenylpropan-1-one
• Synonyms: 1-[1-(3-hydroxy-4-methylbenzoyl)-3-piperidinyl]-3-phenyl-1-propanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.197761
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3185596
• LogD (pH = 7.4): 4.3118243
• Log P: 4.3186464
• Molar Refractivity: 103.0538 cm^3
• Polarizability: 39.198647 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.54
• LOG S: -3.35
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5