N-(1H-1,2,3-benzotriazol-5-yl)-4-cyclohexylpiperazine-1-carboxamide

• ChemBase ID: 688163
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: C(=O)(N1CCN(CC1)C1CCCCC1)Nc1cc2nn[nH]c2cc1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCCCC1)Nc1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C17H24N6O/c24-17(18-13-6-7-15-16(12-13)20-21-19-15)23-10-8-22(9-11-23)14-4-2-1-3-5-14/h6-7,12,14H,1-5,8-11H2,(H,18,24)(H,19,20,21)
• InChIKey: HGRPUQZGDMZBFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,2,3-benzotriazol-5-yl)-4-cyclohexylpiperazine-1-carboxamide
• IUPAC Traditional name: N-(1H-1,2,3-benzotriazol-5-yl)-4-cyclohexylpiperazine-1-carboxamide
• Synonyms: N-1H-1,2,3-benzotriazol-5-yl-4-cyclohexylpiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.745742
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.31988782
• LogD (pH = 7.4): 1.4289286
• Log P: 1.8065816
• Molar Refractivity: 94.4555 cm^3
• Polarizability: 36.424812 Å^3
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.98
• LOG S: -3.29
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 2