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

• ChemBase ID: 444456
• Molecular Formular: C21H36N8O
• Molecular Mass: 416.56354
• Monoisotopic Mass: 416.30120781
• SMILES: c1(n(nnn1)CCCC(=O)NC(Cn1cncc1)C(C)(C)C)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C21H36N8O/c1-17-7-11-27(12-8-17)15-19-24-25-26-29(19)10-5-6-20(30)23-18(21(2,3)4)14-28-13-9-22-16-28/h9,13,16-18H,5-8,10-12,14-15H2,1-4H3,(H,23,30)
• InChIKey: KGXAVRDDUUGRAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.247826
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.45329848
• LogD (pH = 7.4): 1.3219408
• Log P: 1.5140488
• Molar Refractivity: 130.1058 cm^3
• Polarizability: 45.124825 Å^3
• Polar Surface Area: 93.76 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.22
• LOG S: -3.13
• Polar Surface Area: 93.76 Å^2
• Rotatable Bonds: 10