3-(1-methylpiperidin-2-yl)-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}propanamide

• ChemBase ID: 859436
• Molecular Formular: C18H25F3N2O2
• Molecular Mass: 358.3985096
• Monoisotopic Mass: 358.18681271
• SMILES: C(Oc1c(CCNC(=O)CCC2N(C)CCCC2)cccc1)(F)(F)F
• Canonical SMILES: O=C(CCC1CCCCN1C)NCCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C18H25F3N2O2/c1-23-13-5-4-7-15(23)9-10-17(24)22-12-11-14-6-2-3-8-16(14)25-18(19,20)21/h2-3,6,8,15H,4-5,7,9-13H2,1H3,(H,22,24)
• InChIKey: KYUIMDMDZVCTPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methylpiperidin-2-yl)-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}propanamide
• IUPAC Traditional name: 3-(1-methylpiperidin-2-yl)-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}propanamide
• Synonyms: 3-(1-methyl-2-piperidinyl)-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.281496
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5772373
• LogD (pH = 7.4): 1.8543988
• Log P: 3.9649394
• Molar Refractivity: 86.4961 cm^3
• Polarizability: 34.331814 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.43
• LOG S: -4.74
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8