N-({1-[(3-acetylphenyl)methyl]piperidin-3-yl}methyl)-3-(trifluoromethyl)benzamide

• ChemBase ID: 551014
• Molecular Formular: C23H25F3N2O2
• Molecular Mass: 418.4520096
• Monoisotopic Mass: 418.18681271
• SMILES: C(c1cc(C(=O)NCC2CN(Cc3cc(C(=O)C)ccc3)CCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)NCC1CCCN(C1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C23H25F3N2O2/c1-16(29)19-7-2-5-17(11-19)14-28-10-4-6-18(15-28)13-27-22(30)20-8-3-9-21(12-20)23(24,25)26/h2-3,5,7-9,11-12,18H,4,6,10,13-15H2,1H3,(H,27,30)
• InChIKey: LXBZDDCQWLKOOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3-acetylphenyl)methyl]piperidin-3-yl}methyl)-3-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-({1-[(3-acetylphenyl)methyl]piperidin-3-yl}methyl)-3-(trifluoromethyl)benzamide
• Synonyms: N-{[1-(3-acetylbenzyl)-3-piperidinyl]methyl}-3-(trifluoromethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.572029
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.541146
• LogD (pH = 7.4): 3.2505732
• Log P: 3.7364948
• Molar Refractivity: 111.1925 cm^3
• Polarizability: 41.161644 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.0
• LOG S: -5.43
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6