3-{1-[(2R)-2-aminopropanoyl]piperidin-4-yl}-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide

• ChemBase ID: 512362
• Molecular Formular: C19H26F3N3O2
• Molecular Mass: 385.4238496
• Monoisotopic Mass: 385.19771175
• SMILES: C(c1cc(CNC(=O)CCC2CCN(C(=O)[C@H](N)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(NCc1cccc(c1)C(F)(F)F)CCC1CCN(CC1)C(=O)[C@H](N)C
• InChI: InChI=1S/C19H26F3N3O2/c1-13(23)18(27)25-9-7-14(8-10-25)5-6-17(26)24-12-15-3-2-4-16(11-15)19(20,21)22/h2-4,11,13-14H,5-10,12,23H2,1H3,(H,24,26)/t13-/m1/s1
• InChIKey: NMWWJTUCKJKHJZ-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(2R)-2-aminopropanoyl]piperidin-4-yl}-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC Traditional name: 3-{1-[(2R)-2-aminopropanoyl]piperidin-4-yl}-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• Synonyms: 3-(1-D-alanylpiperidin-4-yl)-N-[3-(trifluoromethyl)benzyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.992563
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.86310285
• LogD (pH = 7.4): 0.76646316
• Log P: 1.787034
• Molar Refractivity: 96.9761 cm^3
• Polarizability: 36.70809 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.39
• LOG S: -3.2
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7