N-(1H-1,2,3-benzotriazol-4-yl)-2-butyl-4-methyl-3-oxopiperazine-1-carboxamide

• ChemBase ID: 427099
• Molecular Formular: C16H22N6O2
• Molecular Mass: 330.38488
• Monoisotopic Mass: 330.18042397
• SMILES: N1(C(=O)Nc2c3nn[nH]c3ccc2)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CN1CCN(C(C1=O)CCCC)C(=O)Nc1cccc2c1nn[nH]2
• InChI: InChI=1S/C16H22N6O2/c1-3-4-8-13-15(23)21(2)9-10-22(13)16(24)17-11-6-5-7-12-14(11)19-20-18-12/h5-7,13H,3-4,8-10H2,1-2H3,(H,17,24)(H,18,19,20)
• InChIKey: JVOTVPYLOAEJRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,2,3-benzotriazol-4-yl)-2-butyl-4-methyl-3-oxopiperazine-1-carboxamide
• IUPAC Traditional name: N-(1H-1,2,3-benzotriazol-4-yl)-2-butyl-4-methyl-3-oxopiperazine-1-carboxamide
• Synonyms: N-1H-1,2,3-benzotriazol-4-yl-2-butyl-4-methyl-3-oxopiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.488241
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5796547
• LogD (pH = 7.4): 1.5468835
• Log P: 1.580091
• Molar Refractivity: 91.3423 cm^3
• Polarizability: 35.010597 Å^3
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.05
• LOG S: -2.51
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 4