N-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-4-(2-phenylethyl)piperazine-1-carboxamide

• ChemBase ID: 681991
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: n1nc2c(n1C)ccc(NC(=O)N1CCN(CC1)CCc1ccccc1)c2
• Canonical SMILES: O=C(N1CCN(CC1)CCc1ccccc1)Nc1ccc2c(c1)nnn2C
• InChI: InChI=1S/C20H24N6O/c1-24-19-8-7-17(15-18(19)22-23-24)21-20(27)26-13-11-25(12-14-26)10-9-16-5-3-2-4-6-16/h2-8,15H,9-14H2,1H3,(H,21,27)
• InChIKey: GTPOMEFRWOTXQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.824566
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.84830713
• LogD (pH = 7.4): 2.3874247
• Log P: 2.636729
• Molar Refractivity: 118.0249 cm^3
• Polarizability: 41.07231 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.59
• LOG S: -3.21
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 4