1-(propan-2-yl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]piperidine-4-carboxamide

• ChemBase ID: 743299
• Molecular Formular: C12H22N6O
• Molecular Mass: 266.34268
• Monoisotopic Mass: 266.18550935
• SMILES: c1(nnn[nH]1)C(NC(=O)C1CCN(CC1)C(C)C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(C)C)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C12H22N6O/c1-8(2)18-6-4-10(5-7-18)12(19)13-9(3)11-14-16-17-15-11/h8-10H,4-7H2,1-3H3,(H,13,19)(H,14,15,16,17)
• InChIKey: ZKXKRPVDCSCRGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-isopropyl-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]piperidine-4-carboxamide
• Synonyms: 1-isopropyl-N-[1-(1H-tetrazol-5-yl)ethyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0463076
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.951828
• LogD (pH = 7.4): -1.9320328
• Log P: -1.9356236
• Molar Refractivity: 74.9504 cm^3
• Polarizability: 27.689783 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.22
• LOG S: -2.27
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 4