1-(1,2,3,4-tetrahydronaphthalen-2-yl)-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}piperazine

• ChemBase ID: 710555
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: c12n(nnn1)ccc(C(=O)N1CCN(C3Cc4c(CC3)cccc4)CC1)c2
• Canonical SMILES: O=C(c1ccn2c(c1)nnn2)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H22N6O/c27-20(17-7-8-26-19(14-17)21-22-23-26)25-11-9-24(10-12-25)18-6-5-15-3-1-2-4-16(15)13-18/h1-4,7-8,14,18H,5-6,9-13H2
• InChIKey: RDFRIYBKUIROJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,2,3,4-tetrahydronaphthalen-2-yl)-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}piperazine
• IUPAC Traditional name: 1-(1,2,3,4-tetrahydronaphthalen-2-yl)-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}piperazine
• Synonyms: 7-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]carbonyl}tetrazolo[1,5-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5471451
• LogD (pH = 7.4): 2.170244
• Log P: 2.505403
• Molar Refractivity: 116.0211 cm^3
• Polarizability: 38.61378 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: 1.02
• LOG S: -2.71
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 2