N-({1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-3-yl}methyl)-3-(trifluoromethyl)benzamide

• ChemBase ID: 324356
• Molecular Formular: C23H25F3N2O
• Molecular Mass: 402.4526096
• Monoisotopic Mass: 402.19189809
• SMILES: C(c1cc(C(=O)NCC2CN(C/C=C/c3ccccc3)CCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)NCC1CCCN(C1)C/C=C/c1ccccc1
• InChI: InChI=1S/C23H25F3N2O/c24-23(25,26)21-12-4-11-20(15-21)22(29)27-16-19-10-6-14-28(17-19)13-5-9-18-7-2-1-3-8-18/h1-5,7-9,11-12,15,19H,6,10,13-14,16-17H2,(H,27,29)/b9-5+
• InChIKey: RXRWSDXYHZNELW-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-3-yl}methyl)-3-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-({1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-3-yl}methyl)-3-(trifluoromethyl)benzamide
• Synonyms: N-({1-[(2E)-3-phenyl-2-propen-1-yl]-3-piperidinyl}methyl)-3-(trifluoromethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.586366
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9494829
• LogD (pH = 7.4): 3.707529
• Log P: 4.788763
• Molar Refractivity: 111.1083 cm^3
• Polarizability: 40.88934 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.98
• LOG S: -5.98
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6