3-(pyridin-2-yl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}propanamide

• ChemBase ID: 510819
• Molecular Formular: C19H21F3N4O
• Molecular Mass: 378.3914496
• Monoisotopic Mass: 378.16674597
• SMILES: C(c1cnc(N2CC(NC(=O)CCc3ncccc3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(NC1CCCN(C1)c1ccc(cn1)C(F)(F)F)CCc1ccccn1
• InChI: InChI=1S/C19H21F3N4O/c20-19(21,22)14-6-8-17(24-12-14)26-11-3-5-16(13-26)25-18(27)9-7-15-4-1-2-10-23-15/h1-2,4,6,8,10,12,16H,3,5,7,9,11,13H2,(H,25,27)
• InChIKey: FKAGZIUYXIZKOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-2-yl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}propanamide
• IUPAC Traditional name: 3-(pyridin-2-yl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}propanamide
• Synonyms: 3-(2-pyridinyl)-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.767503
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5243077
• LogD (pH = 7.4): 2.7548814
• Log P: 2.7585027
• Molar Refractivity: 95.9639 cm^3
• Polarizability: 35.54691 Å^3
• Polar Surface Area: 58.12 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: 2.66
• LOG S: -6.07
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5