4-{4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}-4-oxobutane-1-sulfonamide

• ChemBase ID: 514240
• Molecular Formular: C16H23N3O5S
• Molecular Mass: 369.43592
• Monoisotopic Mass: 369.13584185
• SMILES: S(=O)(=O)(N)CCCC(=O)N1CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)CCCS(=O)(=O)N
• InChI: InChI=1S/C16H23N3O5S/c1-24-14-5-2-4-13(10-14)11-18-7-8-19(12-16(18)21)15(20)6-3-9-25(17,22)23/h2,4-5,10H,3,6-9,11-12H2,1H3,(H2,17,22,23)
• InChIKey: IDKPBHYILQLDKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}-4-oxobutane-1-sulfonamide
• IUPAC Traditional name: 4-{4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}-4-oxobutane-1-sulfonamide
• Synonyms: 4-[4-(3-methoxybenzyl)-3-oxo-1-piperazinyl]-4-oxo-1-butanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.700947
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.225324
• LogD (pH = 7.4): -1.225343
• Log P: -1.2253238
• Molar Refractivity: 92.1523 cm^3
• Polarizability: 36.51595 Å^3
• Polar Surface Area: 110.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.64
• LOG S: -2.66
• Polar Surface Area: 110.01 Å^2
• Rotatable Bonds: 7