4-[3-(1,4-diazepane-1-sulfonyl)benzoyl]-1-methylpiperazin-2-one

• ChemBase ID: 794711
• Molecular Formular: C17H24N4O4S
• Molecular Mass: 380.46186
• Monoisotopic Mass: 380.15182627
• SMILES: S(=O)(=O)(N1CCNCCC1)c1cc(C(=O)N2CC(=O)N(CC2)C)ccc1
• Canonical SMILES: CN1CCN(CC1=O)C(=O)c1cccc(c1)S(=O)(=O)N1CCNCCC1
• InChI: InChI=1S/C17H24N4O4S/c1-19-10-11-20(13-16(19)22)17(23)14-4-2-5-15(12-14)26(24,25)21-8-3-6-18-7-9-21/h2,4-5,12,18H,3,6-11,13H2,1H3
• InChIKey: IWWJQDOQEMMHFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1,4-diazepane-1-sulfonyl)benzoyl]-1-methylpiperazin-2-one
• IUPAC Traditional name: 4-[3-(1,4-diazepane-1-sulfonyl)benzoyl]-1-methylpiperazin-2-one
• Synonyms: 4-[3-(1,4-diazepan-1-ylsulfonyl)benzoyl]-1-methylpiperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.485413
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.6649
• LogD (pH = 7.4): -1.9308763
• Log P: -1.2044796
• Molar Refractivity: 98.2331 cm^3
• Polarizability: 38.200058 Å^3
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.0
• LOG S: -2.43
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 2