3-{[4-(2,2-dimethylpropanoyl)piperazin-1-yl]methyl}-N-(1-methyl-1H-1,2,4-triazol-3-yl)benzamide

• ChemBase ID: 843992
• Molecular Formular: C20H28N6O2
• Molecular Mass: 384.47532
• Monoisotopic Mass: 384.22737417
• SMILES: c1(ncn(n1)C)NC(=O)c1cc(CN2CCN(C(=O)C(C)(C)C)CC2)ccc1
• Canonical SMILES: Cn1cnc(n1)NC(=O)c1cccc(c1)CN1CCN(CC1)C(=O)C(C)(C)C
• InChI: InChI=1S/C20H28N6O2/c1-20(2,3)18(28)26-10-8-25(9-11-26)13-15-6-5-7-16(12-15)17(27)22-19-21-14-24(4)23-19/h5-7,12,14H,8-11,13H2,1-4H3,(H,22,23,27)
• InChIKey: QBSIYCFUYFEBMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(2,2-dimethylpropanoyl)piperazin-1-yl]methyl}-N-(1-methyl-1H-1,2,4-triazol-3-yl)benzamide
• IUPAC Traditional name: 3-{[4-(2,2-dimethylpropanoyl)piperazin-1-yl]methyl}-N-(1-methyl-1,2,4-triazol-3-yl)benzamide
• Synonyms: 3-{[4-(2,2-dimethylpropanoyl)piperazin-1-yl]methyl}-N-(1-methyl-1H-1,2,4-triazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.905682
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6408694
• LogD (pH = 7.4): 2.28099
• Log P: 2.3002043
• Molar Refractivity: 122.1814 cm^3
• Polarizability: 41.059284 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.67
• LOG S: -3.43
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 5