5-{3-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl}-1H-1,2,3-benzotriazole

• ChemBase ID: 627077
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n1nc2c([nH]1)ccc(C(=O)N1CC(CCc3ccc(cc3)OC)CCC1)c2
• Canonical SMILES: COc1ccc(cc1)CCC1CCCN(C1)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C21H24N4O2/c1-27-18-9-6-15(7-10-18)4-5-16-3-2-12-25(14-16)21(26)17-8-11-19-20(13-17)23-24-22-19/h6-11,13,16H,2-5,12,14H2,1H3,(H,22,23,24)
• InChIKey: PRHVVYUNNPTSPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.207127
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6790516
• LogD (pH = 7.4): 3.618612
• Log P: 3.6798835
• Molar Refractivity: 105.3037 cm^3
• Polarizability: 40.802387 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.62
• LOG S: -4.89
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4