N-methyl-2-(pyridin-3-yl)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]acetamide

• ChemBase ID: 392297
• Molecular Formular: C23H28F3N3O
• Molecular Mass: 419.4831296
• Monoisotopic Mass: 419.21844719
• SMILES: C(c1cc(CCN2CC(CN(C(=O)Cc3cnccc3)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(N(CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F)C)Cc1cccnc1
• InChI: InChI=1S/C23H28F3N3O/c1-28(22(30)14-19-6-3-10-27-15-19)16-20-7-4-11-29(17-20)12-9-18-5-2-8-21(13-18)23(24,25)26/h2-3,5-6,8,10,13,15,20H,4,7,9,11-12,14,16-17H2,1H3
• InChIKey: SGEJAKOSFREUFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(pyridin-3-yl)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]acetamide
• IUPAC Traditional name: N-methyl-2-(pyridin-3-yl)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]acetamide
• Synonyms: N-methyl-2-(3-pyridinyl)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.15569422
• LogD (pH = 7.4): 1.8134873
• Log P: 3.4536777
• Molar Refractivity: 112.3359 cm^3
• Polarizability: 42.16682 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.96
• LOG S: -4.63
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 7