4-(1H-1,2,3-benzotriazole-5-carbonyl)-1-[(4-methoxyphenyl)methyl]piperazin-2-one

• ChemBase ID: 337894
• Molecular Formular: C19H19N5O3
• Molecular Mass: 365.38586
• Monoisotopic Mass: 365.14878949
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)CC(=O)N(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C19H19N5O3/c1-27-15-5-2-13(3-6-15)11-23-8-9-24(12-18(23)25)19(26)14-4-7-16-17(10-14)21-22-20-16/h2-7,10H,8-9,11-12H2,1H3,(H,20,21,22)
• InChIKey: FVDJCGULZBYUBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,2,3-benzotriazole-5-carbonyl)-1-[(4-methoxyphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 4-(1H-1,2,3-benzotriazole-5-carbonyl)-1-[(4-methoxyphenyl)methyl]piperazin-2-one
• Synonyms: 4-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-1-(4-methoxybenzyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.2025385
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1121037
• LogD (pH = 7.4): 1.0510684
• Log P: 1.1129444
• Molar Refractivity: 99.7369 cm^3
• Polarizability: 38.409138 Å^3
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.6
• LOG S: -2.38
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 4