3-{4-[4-(4-fluorophenyl)-1-phenylbut-3-yn-2-yl]piperazin-1-yl}propanamide

• ChemBase ID: 330619
• Molecular Formular: C23H26FN3O
• Molecular Mass: 379.4704432
• Monoisotopic Mass: 379.20599069
• SMILES: C(#Cc1ccc(F)cc1)C(N1CCN(CCC(=O)N)CC1)Cc1ccccc1
• Canonical SMILES: NC(=O)CCN1CCN(CC1)C(Cc1ccccc1)C#Cc1ccc(cc1)F
• InChI: InChI=1S/C23H26FN3O/c24-21-9-6-19(7-10-21)8-11-22(18-20-4-2-1-3-5-20)27-16-14-26(15-17-27)13-12-23(25)28/h1-7,9-10,22H,12-18H2,(H2,25,28)
• InChIKey: OWDDBACIEPKGKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[4-(4-fluorophenyl)-1-phenylbut-3-yn-2-yl]piperazin-1-yl}propanamide
• IUPAC Traditional name: 3-{4-[4-(4-fluorophenyl)-1-phenylbut-3-yn-2-yl]piperazin-1-yl}propanamide
• Synonyms: 3-{4-[1-benzyl-3-(4-fluorophenyl)prop-2-yn-1-yl]piperazin-1-yl}propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 3.24
• LOG S: -4.73
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 8
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 0.6557223
• LogD (pH = 7.4): 2.4285784
• Log P: 3.359263
• Molar Refractivity: 108.1431 cm^3
• Polarizability: 42.177498 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 16.254238
• H Acceptors: 3
• H Donor: 1