1-{4-[3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase ID: 504976
• Molecular Formular: C25H22FNO3S
• Molecular Mass: 435.5104832
• Monoisotopic Mass: 435.13044279
• SMILES: c1(C(=O)N2CC(C(=O)c3cc(c(cc3)c3ccccc3)F)CCC2)cc(sc1)C(=O)C
• Canonical SMILES: O=C(c1ccc(c(c1)F)c1ccccc1)C1CCCN(C1)C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C25H22FNO3S/c1-16(28)23-13-20(15-31-23)25(30)27-11-5-8-19(14-27)24(29)18-9-10-21(22(26)12-18)17-6-3-2-4-7-17/h2-4,6-7,9-10,12-13,15,19H,5,8,11,14H2,1H3
• InChIKey: ZWHARZDDNQWCCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carbonyl]thiophen-2-yl}ethanone
• Synonyms: 1-[4-({3-[(2-fluoro-4-biphenylyl)carbonyl]-1-piperidinyl}carbonyl)-2-thienyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.748554
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5149517
• LogD (pH = 7.4): 4.5149517
• Log P: 4.5149517
• Molar Refractivity: 119.6201 cm^3
• Polarizability: 46.14295 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.49
• LOG S: -6.06
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 5