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

• ChemBase ID: 650864
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: n12c(nnn1)ccc(C(=O)N1CCN(C34CC5CC(C4)CC(C3)C5)CC1)c2
• Canonical SMILES: O=C(c1ccc2n(c1)nnn2)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H26N6O/c27-19(17-1-2-18-21-22-23-26(18)13-17)24-3-5-25(6-4-24)20-10-14-7-15(11-20)9-16(8-14)12-20/h1-2,13-16H,3-12H2
• InChIKey: CSRBSVYBUCPPBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.94247293
• LogD (pH = 7.4): 0.7795534
• Log P: 2.0394511
• Molar Refractivity: 114.6895 cm^3
• Polarizability: 38.776543 Å^3
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.33
• LOG S: -3.01
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 2