1,4,6-trimethyl-3-[3-(2-phenylethyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 816559
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1CC(CCc2ccccc2)CCC1
• Canonical SMILES: Cc1cc(C)n(c(=O)c1C(=O)N1CCCC(C1)CCc1ccccc1)C
• InChI: InChI=1S/C22H28N2O2/c1-16-14-17(2)23(3)21(25)20(16)22(26)24-13-7-10-19(15-24)12-11-18-8-5-4-6-9-18/h4-6,8-9,14,19H,7,10-13,15H2,1-3H3
• InChIKey: VBZHUVLAZMWVGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4,6-trimethyl-3-[3-(2-phenylethyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1,4,6-trimethyl-3-[3-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-one
• Synonyms: 1,4,6-trimethyl-3-{[3-(2-phenylethyl)-1-piperidinyl]carbonyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1519034
• LogD (pH = 7.4): 3.1519048
• Log P: 3.1519048
• Molar Refractivity: 106.6436 cm^3
• Polarizability: 40.198196 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.53
• LOG S: -4.79
• Polar Surface Area: 42.31 Å^2
• Rotatable Bonds: 4