3-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-4-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide

• ChemBase ID: 623751
• Molecular Formular: C20H23F3N4O3
• Molecular Mass: 424.4168296
• Monoisotopic Mass: 424.17222528
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)NCc2cc(C(F)(F)F)ccc2)nonc1C
• Canonical SMILES: O=C(NCc1cccc(c1)C(F)(F)F)CCC1CCN(CC1)C(=O)c1nonc1C
• InChI: InChI=1S/C20H23F3N4O3/c1-13-18(26-30-25-13)19(29)27-9-7-14(8-10-27)5-6-17(28)24-12-15-3-2-4-16(11-15)20(21,22)23/h2-4,11,14H,5-10,12H2,1H3,(H,24,28)
• InChIKey: YHJPTCLLRRFUQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-4-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC Traditional name: 3-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-4-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• Synonyms: 3-{1-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-4-piperidinyl}-N-[3-(trifluoromethyl)benzyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.628851
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1026397
• LogD (pH = 7.4): 2.1026397
• Log P: 2.10264
• Molar Refractivity: 104.3831 cm^3
• Polarizability: 37.949818 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.72
• LOG S: -5.32
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 6