N,5-dimethyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]pyrazine-2-carboxamide

• ChemBase ID: 638554
• Molecular Formular: C22H27F3N4O
• Molecular Mass: 420.4711896
• Monoisotopic Mass: 420.21369616
• SMILES: C(=O)(c1ncc(nc1)C)N(CC1CN(CCc2cc(C(F)(F)F)ccc2)CCC1)C
• Canonical SMILES: Cc1cnc(cn1)C(=O)N(CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C22H27F3N4O/c1-16-12-27-20(13-26-16)21(30)28(2)14-18-6-4-9-29(15-18)10-8-17-5-3-7-19(11-17)22(23,24)25/h3,5,7,11-13,18H,4,6,8-10,14-15H2,1-2H3
• InChIKey: MNYMXSNDUNATRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,5-dimethyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]pyrazine-2-carboxamide
• IUPAC Traditional name: N,5-dimethyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]pyrazine-2-carboxamide
• Synonyms: N,5-dimethyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]-2-pyrazinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.40020552
• LogD (pH = 7.4): 1.2172658
• Log P: 2.7730603
• Molar Refractivity: 110.3471 cm^3
• Polarizability: 41.045963 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.54
• LOG S: -4.74
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6