N-({1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-3-yl}methyl)-2-(4-methoxyphenyl)acetamide

• ChemBase ID: 840790
• Molecular Formular: C24H29FN2O2
• Molecular Mass: 396.4976632
• Monoisotopic Mass: 396.2213064
• SMILES: N1(CC(CNC(=O)Cc2ccc(cc2)OC)CCC1)C/C=C/c1ccc(F)cc1
• Canonical SMILES: COc1ccc(cc1)CC(=O)NCC1CCCN(C1)C/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C24H29FN2O2/c1-29-23-12-8-20(9-13-23)16-24(28)26-17-21-5-3-15-27(18-21)14-2-4-19-6-10-22(25)11-7-19/h2,4,6-13,21H,3,5,14-18H2,1H3,(H,26,28)/b4-2+
• InChIKey: FZMBZKXDSYKHGQ-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-3-yl}methyl)-2-(4-methoxyphenyl)acetamide
• IUPAC Traditional name: N-({1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-3-yl}methyl)-2-(4-methoxyphenyl)acetamide
• Synonyms: N-({1-[(2E)-3-(4-fluorophenyl)-2-propen-1-yl]-3-piperidinyl}methyl)-2-(4-methoxyphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.6225
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1287043
• LogD (pH = 7.4): 2.8983092
• Log P: 3.8761106
• Molar Refractivity: 115.8656 cm^3
• Polarizability: 44.181988 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.63
• LOG S: -4.92
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7