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

• ChemBase ID: 708878
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: c12n(nnn1)ccc(C(=O)N1CCC(N3Cc4c(CC3)cccc4)CC1)c2
• Canonical SMILES: O=C(c1ccn2c(c1)nnn2)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H22N6O/c27-20(16-6-12-26-19(13-16)21-22-23-26)24-10-7-18(8-11-24)25-9-5-15-3-1-2-4-17(15)14-25/h1-4,6,12-13,18H,5,7-11,14H2
• InChIKey: VEMGCSLEXPRPJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}piperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}piperidin-4-yl)-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-[1-(tetrazolo[1,5-a]pyridin-7-ylcarbonyl)-4-piperidinyl]-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2261931
• LogD (pH = 7.4): 0.4308099
• Log P: 1.8920928
• Molar Refractivity: 116.3959 cm^3
• Polarizability: 38.68686 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: 0.87
• LOG S: -2.59
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 2