2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase ID: 568517
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: c1(c([nH]cc(c1=O)C)CN1CCC(CC1)(C(=O)C)c1ccccc1)C
• Canonical SMILES: CC(=O)C1(CCN(CC1)Cc1[nH]cc(c(=O)c1C)C)c1ccccc1
• InChI: InChI=1S/C21H26N2O2/c1-15-13-22-19(16(2)20(15)25)14-23-11-9-21(10-12-23,17(3)24)18-7-5-4-6-8-18/h4-8,13H,9-12,14H2,1-3H3,(H,22,25)
• InChIKey: JGJZGUKHFUFRDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-3,5-dimethyl-1H-pyridin-4-one
• Synonyms: 2-[(4-acetyl-4-phenyl-1-piperidinyl)methyl]-3,5-dimethyl-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.837916
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1199329
• LogD (pH = 7.4): 2.7169378
• Log P: 3.0213163
• Molar Refractivity: 101.9492 cm^3
• Polarizability: 38.825306 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.32
• LOG S: -2.64
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 4