5-[3-(2-fluorophenoxymethyl)piperidine-1-carbonyl]-1H-1,2,3-benzotriazole

• ChemBase ID: 475139
• Molecular Formular: C19H19FN4O2
• Molecular Mass: 354.3781632
• Monoisotopic Mass: 354.14920409
• SMILES: n1nc2c([nH]1)ccc(C(=O)N1CC(COc3c(F)cccc3)CCC1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1CCCC(C1)COc1ccccc1F
• InChI: InChI=1S/C19H19FN4O2/c20-15-5-1-2-6-18(15)26-12-13-4-3-9-24(11-13)19(25)14-7-8-16-17(10-14)22-23-21-16/h1-2,5-8,10,13H,3-4,9,11-12H2,(H,21,22,23)
• InChIKey: XDWKPHHTNAPNIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2-fluorophenoxymethyl)piperidine-1-carbonyl]-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-[3-(2-fluorophenoxymethyl)piperidine-1-carbonyl]-1H-1,2,3-benzotriazole
• Synonyms: 5-({3-[(2-fluorophenoxy)methyl]-1-piperidinyl}carbonyl)-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.207092
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8955133
• LogD (pH = 7.4): 2.8350692
• Log P: 2.8963451
• Molar Refractivity: 95.8497 cm^3
• Polarizability: 36.8607 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.53
• LOG S: -3.94
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4