1-{5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(2H-1,2,3,4-tetrazol-2-yl)ethan-1-one

• ChemBase ID: 362402
• Molecular Formular: C16H24N8O
• Molecular Mass: 344.41476
• Monoisotopic Mass: 344.20730743
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)Cn1nncn1)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)Cn1nncn1)nc[nH]2
• InChI: InChI=1S/C16H24N8O/c1-2-6-23-7-3-13-15(18-11-17-13)16(23)4-8-22(9-5-16)14(25)10-24-20-12-19-21-24/h11-12H,2-10H2,1H3,(H,17,18)
• InChIKey: APVJIFBYNIAPTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(2H-1,2,3,4-tetrazol-2-yl)ethan-1-one
• IUPAC Traditional name: 1-{5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(1,2,3,4-tetrazol-2-yl)ethanone
• Synonyms: 5-propyl-1'-(2H-tetrazol-2-ylacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955415
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.7463343
• LogD (pH = 7.4): -1.1964498
• Log P: -0.472296
• Molar Refractivity: 106.0315 cm^3
• Polarizability: 35.140987 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.95
• LOG S: -2.52
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 4