1-(2-methoxyphenyl)-2,2-dimethyl-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperazine

• ChemBase ID: 653671
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: n12c(nnn1)ccc(C(=O)N1CC(N(c3c(OC)cccc3)CC1)(C)C)c2
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)c1ccc2n(c1)nnn2
• InChI: InChI=1S/C19H22N6O2/c1-19(2)13-23(10-11-24(19)15-6-4-5-7-16(15)27-3)18(26)14-8-9-17-20-21-22-25(17)12-14/h4-9,12H,10-11,13H2,1-3H3
• InChIKey: HJJCFXXDAPJTEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)-2,2-dimethyl-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperazine
• IUPAC Traditional name: 1-(2-methoxyphenyl)-2,2-dimethyl-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperazine
• Synonyms: 6-{[4-(2-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]carbonyl}tetrazolo[1,5-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.3784077
• LogD (pH = 7.4): 2.3786423
• Log P: 2.3786452
• Molar Refractivity: 115.0914 cm^3
• Polarizability: 37.9663 Å^3
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.78
• LOG S: -2.54
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 3