4-[(2-methyl-1H-imidazol-1-yl)methyl]-N-[3-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]piperidine-1-carboxamide

• ChemBase ID: 864429
• Molecular Formular: C19H24N8O
• Molecular Mass: 380.44686
• Monoisotopic Mass: 380.20730743
• SMILES: c1(nn(nn1)C)c1cc(NC(=O)N2CCC(Cn3c(ncc3)C)CC2)ccc1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1ccnc1C)Nc1cccc(c1)c1nnn(n1)C
• InChI: InChI=1S/C19H24N8O/c1-14-20-8-11-27(14)13-15-6-9-26(10-7-15)19(28)21-17-5-3-4-16(12-17)18-22-24-25(2)23-18/h3-5,8,11-12,15H,6-7,9-10,13H2,1-2H3,(H,21,28)
• InChIKey: AEEACKMLQHUNAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methyl-1H-imidazol-1-yl)methyl]-N-[3-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-[3-(2-methyl-1,2,3,4-tetrazol-5-yl)phenyl]-4-[(2-methylimidazol-1-yl)methyl]piperidine-1-carboxamide
• Synonyms: 4-[(2-methyl-1H-imidazol-1-yl)methyl]-N-[3-(2-methyl-2H-tetrazol-5-yl)phenyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.08789
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1612853
• LogD (pH = 7.4): 2.0120854
• Log P: 2.262969
• Molar Refractivity: 130.6005 cm^3
• Polarizability: 40.02361 Å^3
• Polar Surface Area: 93.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.86
• LOG S: -2.71
• Polar Surface Area: 93.76 Å^2
• Rotatable Bonds: 4