3-(1-methylpiperidin-4-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]propanamide

• ChemBase ID: 742105
• Molecular Formular: C16H22F3N3O
• Molecular Mass: 329.3605896
• Monoisotopic Mass: 329.171497
• SMILES: C(C(NC(=O)CCC1CCN(CC1)C)c1cnccc1)(F)(F)F
• Canonical SMILES: CN1CCC(CC1)CCC(=O)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C16H22F3N3O/c1-22-9-6-12(7-10-22)4-5-14(23)21-15(16(17,18)19)13-3-2-8-20-11-13/h2-3,8,11-12,15H,4-7,9-10H2,1H3,(H,21,23)
• InChIKey: ANISVLWSDYWZMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methylpiperidin-4-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(1-methylpiperidin-4-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]propanamide
• Synonyms: 3-(1-methylpiperidin-4-yl)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.04733
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5881314
• LogD (pH = 7.4): -0.18437085
• Log P: 1.1232224
• Molar Refractivity: 81.841 cm^3
• Polarizability: 30.932903 Å^3
• Polar Surface Area: 45.23 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: 1.58
• LOG S: -1.65
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6