N-(1H-1,2,3-benzotriazol-4-yl)-4-(oxan-4-yl)piperazine-1-carboxamide

• ChemBase ID: 687770
• Molecular Formular: C16H22N6O2
• Molecular Mass: 330.38488
• Monoisotopic Mass: 330.18042397
• SMILES: C(=O)(N1CCN(CC1)C1CCOCC1)Nc1c2nn[nH]c2ccc1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCOCC1)Nc1cccc2c1nn[nH]2
• InChI: InChI=1S/C16H22N6O2/c23-16(17-13-2-1-3-14-15(13)19-20-18-14)22-8-6-21(7-9-22)12-4-10-24-11-5-12/h1-3,12H,4-11H2,(H,17,23)(H,18,19,20)
• InChIKey: CMPRGMRWHHAUAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,2,3-benzotriazol-4-yl)-4-(oxan-4-yl)piperazine-1-carboxamide
• IUPAC Traditional name: N-(1H-1,2,3-benzotriazol-4-yl)-4-(oxan-4-yl)piperazine-1-carboxamide
• Synonyms: N-1H-1,2,3-benzotriazol-4-yl-4-(tetrahydro-2H-pyran-4-yl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.561618
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7603815
• LogD (pH = 7.4): -0.07674992
• Log P: 0.15132721
• Molar Refractivity: 91.9168 cm^3
• Polarizability: 35.28767 Å^3
• Polar Surface Area: 86.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.77
• LOG S: -3.12
• Polar Surface Area: 86.38 Å^2
• Rotatable Bonds: 2