ethyl 4-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-amido}piperidine-1-carboxylate

• ChemBase ID: 764568
• Molecular Formular: C15H24N6O3
• Molecular Mass: 336.38946
• Monoisotopic Mass: 336.19098866
• SMILES: c12n(nnn2)CCCCC1C(=O)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1CCCCn2c1nnn2
• InChI: InChI=1S/C15H24N6O3/c1-2-24-15(23)20-9-6-11(7-10-20)16-14(22)12-5-3-4-8-21-13(12)17-18-19-21/h11-12H,2-10H2,1H3,(H,16,22)
• InChIKey: SASVVCYTQZNUAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-amido}piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-amido}piperidine-1-carboxylate
• Synonyms: ethyl 4-[(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-ylcarbonyl)amino]piperidine-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.076121
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.026871433
• LogD (pH = 7.4): -0.026871394
• Log P: -0.026871385
• Molar Refractivity: 99.1777 cm^3
• Polarizability: 32.87649 Å^3
• Polar Surface Area: 102.24 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: -0.93
• LOG S: -2.17
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 4