1-[2-(1H-imidazol-1-yl)acetyl]-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 686573
• Molecular Formular: C18H20N8O2
• Molecular Mass: 380.4038
• Monoisotopic Mass: 380.17092192
• SMILES: n1(nnnc1)c1ccc(NC(=O)C2CCN(C(=O)Cn3cncc3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)Cn1ccnc1)Nc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C18H20N8O2/c27-17(11-24-10-7-19-12-24)25-8-5-14(6-9-25)18(28)21-15-1-3-16(4-2-15)26-13-20-22-23-26/h1-4,7,10,12-14H,5-6,8-9,11H2,(H,21,28)
• InChIKey: RKHIWWMHESKQSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-imidazol-1-yl)acetyl]-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[2-(imidazol-1-yl)acetyl]-N-[4-(1,2,3,4-tetrazol-1-yl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-(1H-imidazol-1-ylacetyl)-N-[4-(1H-tetrazol-1-yl)phenyl]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.945722
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7821288
• LogD (pH = 7.4): -0.31769526
• Log P: -0.25831842
• Molar Refractivity: 105.2038 cm^3
• Polarizability: 38.5219 Å^3
• Polar Surface Area: 110.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.33
• LOG S: -3.0
• Polar Surface Area: 110.83 Å^2
• Rotatable Bonds: 5