1-{3-oxo-3-[3-(3-phenylpropanoyl)piperidin-1-yl]propyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 663119
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: N1(C(=O)CCn2c(=O)cccc2)CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CCn1ccccc1=O)CCc1ccccc1
• InChI: InChI=1S/C22H26N2O3/c25-20(12-11-18-7-2-1-3-8-18)19-9-6-15-24(17-19)22(27)13-16-23-14-5-4-10-21(23)26/h1-5,7-8,10,14,19H,6,9,11-13,15-17H2
• InChIKey: RJYHCDGVROPIRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-oxo-3-[3-(3-phenylpropanoyl)piperidin-1-yl]propyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-{3-oxo-3-[3-(3-phenylpropanoyl)piperidin-1-yl]propyl}pyridin-2-one
• Synonyms: 1-{3-oxo-3-[3-(3-phenylpropanoyl)-1-piperidinyl]propyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.649641
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4334955
• LogD (pH = 7.4): 2.4334955
• Log P: 2.4334958
• Molar Refractivity: 106.4435 cm^3
• Polarizability: 40.34147 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.62
• LOG S: -3.25
• Polar Surface Area: 59.38 Å^2
• Rotatable Bonds: 7