N-[4-({methyl[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amino}methyl)phenyl]acetamide

• ChemBase ID: 498414
• Molecular Formular: C25H32F3N3O
• Molecular Mass: 447.5362896
• Monoisotopic Mass: 447.24974732
• SMILES: C(c1cc(CCN2CC(CN(Cc3ccc(NC(=O)C)cc3)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: CN(Cc1ccc(cc1)NC(=O)C)CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H32F3N3O/c1-19(32)29-24-10-8-21(9-11-24)16-30(2)17-22-6-4-13-31(18-22)14-12-20-5-3-7-23(15-20)25(26,27)28/h3,5,7-11,15,22H,4,6,12-14,16-18H2,1-2H3,(H,29,32)
• InChIKey: GNEYUFAQVQXLDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-({methyl[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amino}methyl)phenyl]acetamide
• IUPAC Traditional name: N-[4-({methyl[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amino}methyl)phenyl]acetamide
• Synonyms: N-[4-({methyl[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]amino}methyl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.355096
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0069209
• LogD (pH = 7.4): 1.6639136
• Log P: 4.5722995
• Molar Refractivity: 124.9753 cm^3
• Polarizability: 46.383343 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.48
• LOG S: -5.28
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 8