N-{1-[3-(pyrrolidin-3-yl)benzoyl]piperidin-4-yl}methanesulfonamide

• ChemBase ID: 545298
• Molecular Formular: C17H25N3O3S
• Molecular Mass: 351.4637
• Monoisotopic Mass: 351.16166268
• SMILES: S(=O)(=O)(NC1CCN(C(=O)c2cc(C3CNCC3)ccc2)CC1)C
• Canonical SMILES: O=C(c1cccc(c1)C1CNCC1)N1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C17H25N3O3S/c1-24(22,23)19-16-6-9-20(10-7-16)17(21)14-4-2-3-13(11-14)15-5-8-18-12-15/h2-4,11,15-16,18-19H,5-10,12H2,1H3
• InChIKey: WSJLAYXEALFCHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[3-(pyrrolidin-3-yl)benzoyl]piperidin-4-yl}methanesulfonamide
• IUPAC Traditional name: N-{1-[3-(pyrrolidin-3-yl)benzoyl]piperidin-4-yl}methanesulfonamide
• Synonyms: N-{1-[3-(3-pyrrolidinyl)benzoyl]-4-piperidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.610336
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.7039604
• LogD (pH = 7.4): -3.5011365
• Log P: -0.7957484
• Molar Refractivity: 94.0994 cm^3
• Polarizability: 36.89747 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.79
• LOG S: -2.4
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3