1-[1-(1-benzofuran-5-carbonyl)piperidin-3-yl]-3-phenylpropan-1-one

• ChemBase ID: 855836
• Molecular Formular: C23H23NO3
• Molecular Mass: 361.43362
• Monoisotopic Mass: 361.1677936
• SMILES: N1(C(=O)c2cc3c(occ3)cc2)CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1ccc2c(c1)cco2)CCc1ccccc1
• InChI: InChI=1S/C23H23NO3/c25-21(10-8-17-5-2-1-3-6-17)20-7-4-13-24(16-20)23(26)19-9-11-22-18(15-19)12-14-27-22/h1-3,5-6,9,11-12,14-15,20H,4,7-8,10,13,16H2
• InChIKey: ZHJHWTOVHYSLJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1-benzofuran-5-carbonyl)piperidin-3-yl]-3-phenylpropan-1-one
• IUPAC Traditional name: 1-[1-(1-benzofuran-5-carbonyl)piperidin-3-yl]-3-phenylpropan-1-one
• Synonyms: 1-[1-(1-benzofuran-5-ylcarbonyl)-3-piperidinyl]-3-phenyl-1-propanone

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 4.267914
• LogD (pH = 7.4): 4.267914
• Log P: 4.267914
• Molar Refractivity: 104.8728 cm^3
• Polarizability: 41.220352 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 19.645996
• H Acceptors: 2
• H Donor: 0

供应商提供(Chembridge)

• Log P: 2.88
• LOG S: -4.29
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0