1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase ID: 471513
• Molecular Formular: C21H20FN5O2
• Molecular Mass: 393.4142032
• Monoisotopic Mass: 393.16010313
• SMILES: n1(nnnc1)CC(=O)N1CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1)Cn1cnnn1
• InChI: InChI=1S/C21H20FN5O2/c22-19-11-16(8-9-18(19)15-5-2-1-3-6-15)21(29)17-7-4-10-26(12-17)20(28)13-27-14-23-24-25-27/h1-3,5-6,8-9,11,14,17H,4,7,10,12-13H2
• InChIKey: UDZBXWYGBASIJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-(1,2,3,4-tetrazol-1-yl)ethanone
• Synonyms: (2-fluoro-4-biphenylyl)[1-(1H-tetrazol-1-ylacetyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.221869
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.244289
• LogD (pH = 7.4): 2.244289
• Log P: 2.244289
• Molar Refractivity: 118.6324 cm^3
• Polarizability: 40.864502 Å^3
• Polar Surface Area: 80.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.61
• LOG S: -3.43
• Polar Surface Area: 80.98 Å^2
• Rotatable Bonds: 5