N-{1-[2-(2-oxoazonan-1-yl)acetyl]piperidin-4-yl}methanesulfonamide

• ChemBase ID: 700253
• Molecular Formular: C16H29N3O4S
• Molecular Mass: 359.48416
• Monoisotopic Mass: 359.18787742
• SMILES: S(=O)(=O)(NC1CCN(C(=O)CN2C(=O)CCCCCCC2)CC1)C
• Canonical SMILES: O=C(N1CCC(CC1)NS(=O)(=O)C)CN1CCCCCCCC1=O
• InChI: InChI=1S/C16H29N3O4S/c1-24(22,23)17-14-8-11-18(12-9-14)16(21)13-19-10-6-4-2-3-5-7-15(19)20/h14,17H,2-13H2,1H3
• InChIKey: BUCONSTXAQHHIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[2-(2-oxoazonan-1-yl)acetyl]piperidin-4-yl}methanesulfonamide
• IUPAC Traditional name: N-{1-[2-(2-oxoazonan-1-yl)acetyl]piperidin-4-yl}methanesulfonamide
• Synonyms: N-{1-[2-(2-oxo-1-azonanyl)acetyl]-4-piperidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.524278
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.934203
• LogD (pH = 7.4): -0.93423146
• Log P: -0.93420255
• Molar Refractivity: 91.6854 cm^3
• Polarizability: 36.548008 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.47
• LOG S: -2.23
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 3