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

• ChemBase ID: 862765
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: n1nc2c([nH]1)ccc(C(=O)N1CCC(Oc3c(OC)cccc3)CC1)c2
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C19H20N4O3/c1-25-17-4-2-3-5-18(17)26-14-8-10-23(11-9-14)19(24)13-6-7-15-16(12-13)21-22-20-15/h2-7,12,14H,8-11H2,1H3,(H,20,21,22)
• InChIKey: AJLACKJYMXIJJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.20717
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0929828
• LogD (pH = 7.4): 2.0325484
• Log P: 2.0938146
• Molar Refractivity: 97.3773 cm^3
• Polarizability: 37.87389 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.01
• LOG S: -3.49
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 4