N-(4-fluorophenyl)-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-3-amine

• ChemBase ID: 783883
• Molecular Formular: C19H19FN6O
• Molecular Mass: 366.3921632
• Monoisotopic Mass: 366.16043748
• SMILES: C(=O)(N1CC(Nc2ccc(F)cc2)CCC1)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)C(=O)c1ccccc1c1[nH]nnn1
• InChI: InChI=1S/C19H19FN6O/c20-13-7-9-14(10-8-13)21-15-4-3-11-26(12-15)19(27)17-6-2-1-5-16(17)18-22-24-25-23-18/h1-2,5-10,15,21H,3-4,11-12H2,(H,22,23,24,25)
• InChIKey: ZYUPACOFCYJEOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluorophenyl)-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-3-amine
• IUPAC Traditional name: N-(4-fluorophenyl)-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-3-amine
• Synonyms: N-(4-fluorophenyl)-1-[2-(1H-tetrazol-5-yl)benzoyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): 1.2460842
• LogD (pH = 7.4): 0.83243394
• Log P: 1.6275626
• Molar Refractivity: 114.0024 cm^3
• Polarizability: 37.39763 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.45823
• H Acceptors: 5

供应商提供(Chembridge)

• H Donor: 2
• Log P: 1.44
• LOG S: -3.1
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4