N-[(1-methylpiperidin-4-yl)methyl]-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide

• ChemBase ID: 389058
• Molecular Formular: C21H29F3N4O2
• Molecular Mass: 426.4757696
• Monoisotopic Mass: 426.22426085
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1CCN(CC1)C)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: CN1CCC(CC1)CNC(=O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H29F3N4O2/c1-27-9-6-15(7-10-27)13-26-19(29)12-18-20(30)25-8-11-28(18)14-16-4-2-3-5-17(16)21(22,23)24/h2-5,15,18H,6-14H2,1H3,(H,25,30)(H,26,29)
• InChIKey: USLRYXVRBXINHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methylpiperidin-4-yl)methyl]-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• IUPAC Traditional name: N-[(1-methylpiperidin-4-yl)methyl]-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• Synonyms: N-[(1-methyl-4-piperidinyl)methyl]-2-{3-oxo-1-[2-(trifluoromethyl)benzyl]-2-piperazinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7601795
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2378538
• LogD (pH = 7.4): -0.37445864
• Log P: 1.3467755
• Molar Refractivity: 108.9262 cm^3
• Polarizability: 41.175507 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.46
• LOG S: -1.11
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 6