3-{methyl[2-(pyridin-2-yl)ethyl]amino}-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide

• ChemBase ID: 834179
• Molecular Formular: C21H25F3N4O
• Molecular Mass: 406.4446096
• Monoisotopic Mass: 406.1980461
• SMILES: C(=O)(N1CC(N(CCc2ncccc2)C)CCC1)Nc1c(C(F)(F)F)cccc1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)Nc1ccccc1C(F)(F)F)CCc1ccccn1
• InChI: InChI=1S/C21H25F3N4O/c1-27(14-11-16-7-4-5-12-25-16)17-8-6-13-28(15-17)20(29)26-19-10-3-2-9-18(19)21(22,23)24/h2-5,7,9-10,12,17H,6,8,11,13-15H2,1H3,(H,26,29)
• InChIKey: IURMVSXIHAUGCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{methyl[2-(pyridin-2-yl)ethyl]amino}-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: 3-{methyl[2-(pyridin-2-yl)ethyl]amino}-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• Synonyms: 3-{methyl[2-(2-pyridinyl)ethyl]amino}-N-[2-(trifluoromethyl)phenyl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.147142
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6114891
• LogD (pH = 7.4): 2.3654048
• Log P: 3.5121057
• Molar Refractivity: 107.228 cm^3
• Polarizability: 39.65714 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.86
• LOG S: -4.94
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5