5-[4-(methoxymethyl)piperidine-1-carbonyl]-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one

• ChemBase ID: 326345
• Molecular Formular: C21H27F3N2O3
• Molecular Mass: 412.4458896
• Monoisotopic Mass: 412.19737739
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(CC2)COC)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COCC1CCN(CC1)C(=O)C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H27F3N2O3/c1-29-14-15-7-9-25(10-8-15)20(28)17-5-6-19(27)26(13-17)12-16-3-2-4-18(11-16)21(22,23)24/h2-4,11,15,17H,5-10,12-14H2,1H3
• InChIKey: RVFSVEQCDXYNNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(methoxymethyl)piperidine-1-carbonyl]-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one
• IUPAC Traditional name: 5-[4-(methoxymethyl)piperidine-1-carbonyl]-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one
• Synonyms: 5-{[4-(methoxymethyl)-1-piperidinyl]carbonyl}-1-[3-(trifluoromethyl)benzyl]-2-piperidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1318047
• LogD (pH = 7.4): 2.1318054
• Log P: 2.1318054
• Molar Refractivity: 103.3369 cm^3
• Polarizability: 38.867725 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.76
• LOG S: -3.46
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4