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

• ChemBase ID: 662236
• Molecular Formular: C23H34F3N3O
• Molecular Mass: 425.5307696
• Monoisotopic Mass: 425.26539738
• SMILES: C(c1cc(CN2CC(CCC(=O)N(C3CCN(CC3)C)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C23H34F3N3O/c1-27-13-10-21(11-14-27)28(2)22(30)9-8-18-6-4-12-29(16-18)17-19-5-3-7-20(15-19)23(24,25)26/h3,5,7,15,18,21H,4,6,8-14,16-17H2,1-2H3
• InChIKey: WEPHZDNHTGOFBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(1-methylpiperidin-4-yl)-3-(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)propanamide
• IUPAC Traditional name: N-methyl-N-(1-methylpiperidin-4-yl)-3-(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)propanamide
• Synonyms: N-methyl-N-(1-methyl-4-piperidinyl)-3-{1-[3-(trifluoromethyl)benzyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.096684
• LogD (pH = 7.4): 1.4018531
• Log P: 3.2439413
• Molar Refractivity: 115.1221 cm^3
• Polarizability: 43.54606 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.13
• LOG S: -3.33
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 6