N-[2-(1H-imidazol-4-yl)ethyl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanamide

• ChemBase ID: 590491
• Molecular Formular: C17H28N8O
• Molecular Mass: 360.45722
• Monoisotopic Mass: 360.23860756
• SMILES: c1(n(nnn1)CCCC(=O)NCCc1nc[nH]c1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C17H28N8O/c1-14-5-9-24(10-6-14)12-16-21-22-23-25(16)8-2-3-17(26)19-7-4-15-11-18-13-20-15/h11,13-14H,2-10,12H2,1H3,(H,18,20)(H,19,26)
• InChIKey: GLOBJRASAJTKER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}butanamide
• Synonyms: N-[2-(1H-imidazol-4-yl)ethyl]-4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.098513
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.3754616
• LogD (pH = 7.4): -0.32752034
• Log P: -0.15046142
• Molar Refractivity: 112.0974 cm^3
• Polarizability: 37.778404 Å^3
• Polar Surface Area: 104.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.12
• LOG S: -2.32
• Polar Surface Area: 104.62 Å^2
• Rotatable Bonds: 9