5-methyl-1-[(2-methylpyridin-4-yl)methyl]-5-phenylpiperidin-2-one

• ChemBase ID: 583069
• Molecular Formular: C19H22N2O
• Molecular Mass: 294.39078
• Monoisotopic Mass: 294.17321333
• SMILES: N1(C(=O)CCC(C1)(c1ccccc1)C)Cc1cc(ncc1)C
• Canonical SMILES: Cc1nccc(c1)CN1CC(C)(CCC1=O)c1ccccc1
• InChI: InChI=1S/C19H22N2O/c1-15-12-16(9-11-20-15)13-21-14-19(2,10-8-18(21)22)17-6-4-3-5-7-17/h3-7,9,11-12H,8,10,13-14H2,1-2H3
• InChIKey: YPIGVLZBIDWYOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-[(2-methylpyridin-4-yl)methyl]-5-phenylpiperidin-2-one
• IUPAC Traditional name: 5-methyl-1-[(2-methylpyridin-4-yl)methyl]-5-phenylpiperidin-2-one
• Synonyms: 5-methyl-1-[(2-methylpyridin-4-yl)methyl]-5-phenylpiperidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2024734
• LogD (pH = 7.4): 2.5948873
• Log P: 2.603584
• Molar Refractivity: 87.7675 cm^3
• Polarizability: 34.169624 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.94
• LOG S: -3.07
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3