4-(1-butyl-1H-imidazol-2-yl)-1-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}piperidine

• ChemBase ID: 329357
• Molecular Formular: C19H29N7O
• Molecular Mass: 371.47986
• Monoisotopic Mass: 371.24335858
• SMILES: c12C(C(=O)N3CCC(c4n(ccn4)CCCC)CC3)CCCCn1nnn2
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)C1CCCCn2c1nnn2
• InChI: InChI=1S/C19H29N7O/c1-2-3-10-24-14-9-20-17(24)15-7-12-25(13-8-15)19(27)16-6-4-5-11-26-18(16)21-22-23-26/h9,14-16H,2-8,10-13H2,1H3
• InChIKey: NKWNEVYWJHYMEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-butyl-1H-imidazol-2-yl)-1-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}piperidine
• IUPAC Traditional name: 4-(1-butylimidazol-2-yl)-1-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}piperidine
• Synonyms: 9-{[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1074439
• LogD (pH = 7.4): 1.7582178
• Log P: 1.7888771
• Molar Refractivity: 115.9419 cm^3
• Polarizability: 39.04331 Å^3
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.96
• LOG S: -2.73
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 5