5-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]-1H-1,2,3-benzotriazole

• ChemBase ID: 569064
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: n1nc2c([nH]1)ccc(C(=O)N1CC(COc3ccc(cc3)C)CCC1)c2
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C20H22N4O2/c1-14-4-7-17(8-5-14)26-13-15-3-2-10-24(12-15)20(25)16-6-9-18-19(11-16)22-23-21-18/h4-9,11,15H,2-3,10,12-13H2,1H3,(H,21,22,23)
• InChIKey: YNZOZXDTVXOALG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]-1H-1,2,3-benzotriazole
• Synonyms: 5-({3-[(4-methylphenoxy)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): 3.2662327
• LogD (pH = 7.4): 3.2057886
• Log P: 3.2670646
• Molar Refractivity: 100.6745 cm^3
• Polarizability: 38.960186 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: 2.99
• LOG S: -4.31
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4