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

• ChemBase ID: 337482
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: n1nc2c([nH]1)ccc(C(=O)N1CCC(Oc3cc(ccc3)C)CC1)c2
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C19H20N4O2/c1-13-3-2-4-16(11-13)25-15-7-9-23(10-8-15)19(24)14-5-6-17-18(12-14)21-22-20-17/h2-6,11-12,15H,7-10H2,1H3,(H,20,21,22)
• InChIKey: XYIFXSVDNQSVHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(3-methylphenoxy)piperidine-1-carbonyl]-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-[4-(3-methylphenoxy)piperidine-1-carbonyl]-1H-1,2,3-benzotriazole
• Synonyms: 5-{[4-(3-methylphenoxy)-1-piperidinyl]carbonyl}-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.20717
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7640753
• LogD (pH = 7.4): 2.7036412
• Log P: 2.7649071
• Molar Refractivity: 95.9553 cm^3
• Polarizability: 37.118004 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.65
• LOG S: -3.92
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3