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

• ChemBase ID: 502338
• Molecular Formular: C19H24N8O
• Molecular Mass: 380.44686
• Monoisotopic Mass: 380.20730743
• SMILES: n1(nnnc1)c1ccc(NC(=O)C2N(Cc3n(ccn3)CC)CCCC2)cc1
• Canonical SMILES: CCn1ccnc1CN1CCCCC1C(=O)Nc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C19H24N8O/c1-2-25-12-10-20-18(25)13-26-11-4-3-5-17(26)19(28)22-15-6-8-16(9-7-15)27-14-21-23-24-27/h6-10,12,14,17H,2-5,11,13H2,1H3,(H,22,28)
• InChIKey: HUYGDPGGIHWCRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.154258
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.68652344
• LogD (pH = 7.4): 1.4322022
• Log P: 1.461855
• Molar Refractivity: 109.7119 cm^3
• Polarizability: 40.558655 Å^3
• Polar Surface Area: 93.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.19
• LOG S: -3.26
• Polar Surface Area: 93.76 Å^2
• Rotatable Bonds: 5