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

• ChemBase ID: 461165
• Molecular Formular: C20H20N8O
• Molecular Mass: 388.4258
• Monoisotopic Mass: 388.1760073
• SMILES: n12c(nnn1)ccc(C(=O)N1CCC(c3n(ccn3)Cc3ccncc3)CC1)c2
• Canonical SMILES: O=C(c1ccc2n(c1)nnn2)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C20H20N8O/c29-20(17-1-2-18-23-24-25-28(18)14-17)26-10-5-16(6-11-26)19-22-9-12-27(19)13-15-3-7-21-8-4-15/h1-4,7-9,12,14,16H,5-6,10-11,13H2
• InChIKey: LLKDJGMEUFQUSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.17601998
• LogD (pH = 7.4): 1.0724114
• Log P: 1.1056987
• Molar Refractivity: 119.5667 cm^3
• Polarizability: 39.74086 Å^3
• Polar Surface Area: 94.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -1.04
• LOG S: -1.15
• Polar Surface Area: 94.1 Å^2
• Rotatable Bonds: 4