N-(1H-imidazol-2-ylmethyl)-4-(piperazine-1-sulfonyl)benzamide

• ChemBase ID: 692196
• Molecular Formular: C15H19N5O3S
• Molecular Mass: 349.40806
• Monoisotopic Mass: 349.12086049
• SMILES: S(=O)(=O)(N1CCNCC1)c1ccc(C(=O)NCc2ncc[nH]2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N1CCNCC1)NCc1ncc[nH]1
• InChI: InChI=1S/C15H19N5O3S/c21-15(19-11-14-17-5-6-18-14)12-1-3-13(4-2-12)24(22,23)20-9-7-16-8-10-20/h1-6,16H,7-11H2,(H,17,18)(H,19,21)
• InChIKey: JGZOUJZXBKUIEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-imidazol-2-ylmethyl)-4-(piperazine-1-sulfonyl)benzamide
• IUPAC Traditional name: N-(1H-imidazol-2-ylmethyl)-4-(piperazine-1-sulfonyl)benzamide
• Synonyms: N-(1H-imidazol-2-ylmethyl)-4-(1-piperazinylsulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.591232
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.0507536
• LogD (pH = 7.4): -0.9794276
• Log P: -0.7558137
• Molar Refractivity: 89.6342 cm^3
• Polarizability: 34.907974 Å^3
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.25
• LOG S: -2.84
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 4