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

• ChemBase ID: 835425
• Molecular Formular: C20H20FN5O
• Molecular Mass: 365.4041032
• Monoisotopic Mass: 365.16518851
• SMILES: N1(C(=O)c2cc(n3cnnc3)ccc2)CC(Nc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)NC1CCCN(C1)C(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C20H20FN5O/c21-16-5-2-6-17(11-16)24-18-7-3-9-25(12-18)20(27)15-4-1-8-19(10-15)26-13-22-23-14-26/h1-2,4-6,8,10-11,13-14,18,24H,3,7,9,12H2
• InChIKey: YYMQQQBHVYUHKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 19.943388
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9482834
• LogD (pH = 7.4): 1.9566094
• Log P: 1.9567165
• Molar Refractivity: 114.8048 cm^3
• Polarizability: 38.24154 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 1.71
• LOG S: -3.33