4-methyl-2-(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperidin-4-yl)-1H-1,3-benzodiazole

• ChemBase ID: 734667
• Molecular Formular: C19H19N7O
• Molecular Mass: 361.40046
• Monoisotopic Mass: 361.16510826
• SMILES: n12c(nnn1)ccc(C(=O)N1CCC(c3nc4c([nH]3)cccc4C)CC1)c2
• Canonical SMILES: O=C(c1ccc2n(c1)nnn2)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H19N7O/c1-12-3-2-4-15-17(12)21-18(20-15)13-7-9-25(10-8-13)19(27)14-5-6-16-22-23-24-26(16)11-14/h2-6,11,13H,7-10H2,1H3,(H,20,21)
• InChIKey: PDEVICLKGTWDBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperidin-4-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 4-methyl-2-(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperidin-4-yl)-1H-1,3-benzodiazole
• Synonyms: 6-{[4-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}tetrazolo[1,5-a]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.265123
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.937925
• LogD (pH = 7.4): 2.2861488
• Log P: 2.2933714
• Molar Refractivity: 113.2112 cm^3
• Polarizability: 38.51823 Å^3
• Polar Surface Area: 92.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.79
• LOG S: -3.62
• Polar Surface Area: 92.07 Å^2
• Rotatable Bonds: 2