N-(1H-1,2,3-benzotriazol-5-yl)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazine-1-carboxamide

• ChemBase ID: 559690
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: N1(C(=O)Nc2cc3nn[nH]c3cc2)C(C(=O)N(Cc2cc(ccc2)C)CC1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCN(C(C1=O)C)C(=O)Nc1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C20H22N6O2/c1-13-4-3-5-15(10-13)12-25-8-9-26(14(2)19(25)27)20(28)21-16-6-7-17-18(11-16)23-24-22-17/h3-7,10-11,14H,8-9,12H2,1-2H3,(H,21,28)(H,22,23,24)
• InChIKey: PVMODLNSBMUXAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,2,3-benzotriazol-5-yl)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazine-1-carboxamide
• IUPAC Traditional name: N-(1H-1,2,3-benzotriazol-5-yl)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazine-1-carboxamide
• Synonyms: N-1H-1,2,3-benzotriazol-5-yl-2-methyl-4-(3-methylbenzyl)-3-oxopiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): 2.4059894
• LogD (pH = 7.4): 2.3807592
• Log P: 2.4063258
• Molar Refractivity: 107.2701 cm^3
• Polarizability: 40.827034 Å^3
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.605859
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 2
• Log P: 1.67
• LOG S: -3.38
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4