N-({1-[(2E)-2-methylbut-2-en-1-yl]piperidin-4-yl}methyl)-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase ID: 576666
• Molecular Formular: C14H24N6O
• Molecular Mass: 292.37996
• Monoisotopic Mass: 292.20115942
• SMILES: n1nn(cn1)CC(=O)NCC1CCN(C/C(=C/C)/C)CC1
• Canonical SMILES: C/C=C(/CN1CCC(CC1)CNC(=O)Cn1cnnn1)\C
• InChI: InChI=1S/C14H24N6O/c1-3-12(2)9-19-6-4-13(5-7-19)8-15-14(21)10-20-11-16-17-18-20/h3,11,13H,4-10H2,1-2H3,(H,15,21)/b12-3+
• InChIKey: HNYUBJZMISWKSP-KGVSQERTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2E)-2-methylbut-2-en-1-yl]piperidin-4-yl}methyl)-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC Traditional name: N-({1-[(2E)-2-methylbut-2-en-1-yl]piperidin-4-yl}methyl)-2-(1,2,3,4-tetrazol-1-yl)acetamide
• Synonyms: N-({1-[(2E)-2-methylbut-2-en-1-yl]piperidin-4-yl}methyl)-2-(1H-tetrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.328387
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.1899
• LogD (pH = 7.4): -1.6959554
• Log P: 0.09608143
• Molar Refractivity: 95.7254 cm^3
• Polarizability: 31.114239 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.94
• LOG S: -2.13
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6