N-(1-methanesulfonylpiperidin-4-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 549533
• Molecular Formular: C17H24N4O4S
• Molecular Mass: 380.46186
• Monoisotopic Mass: 380.15182627
• SMILES: S(=O)(=O)(N1CCC(NC(=O)C2CN(C(=O)C2)Cc2ccncc2)CC1)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C17H24N4O4S/c1-26(24,25)21-8-4-15(5-9-21)19-17(23)14-10-16(22)20(12-14)11-13-2-6-18-7-3-13/h2-3,6-7,14-15H,4-5,8-12H2,1H3,(H,19,23)
• InChIKey: DJJHLWIRJBDXHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methanesulfonylpiperidin-4-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-(1-methanesulfonylpiperidin-4-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: N-[1-(methylsulfonyl)-4-piperidinyl]-5-oxo-1-(4-pyridinylmethyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.971716
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4146118
• LogD (pH = 7.4): -2.3066275
• Log P: -2.305008
• Molar Refractivity: 95.7384 cm^3
• Polarizability: 37.885708 Å^3
• Polar Surface Area: 99.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.52
• LOG S: -0.69
• Polar Surface Area: 99.68 Å^2
• Rotatable Bonds: 4