2-[4-(5-phenylmethanesulfonamido-1H-pyrazol-1-yl)piperidin-1-yl]propanamide

• ChemBase ID: 696159
• Molecular Formular: C18H25N5O3S
• Molecular Mass: 391.4878
• Monoisotopic Mass: 391.16781069
• SMILES: c1(NS(=O)(=O)Cc2ccccc2)n(ncc1)C1CCN(C(C(=O)N)C)CC1
• Canonical SMILES: NC(=O)C(N1CCC(CC1)n1nccc1NS(=O)(=O)Cc1ccccc1)C
• InChI: InChI=1S/C18H25N5O3S/c1-14(18(19)24)22-11-8-16(9-12-22)23-17(7-10-20-23)21-27(25,26)13-15-5-3-2-4-6-15/h2-7,10,14,16,21H,8-9,11-13H2,1H3,(H2,19,24)
• InChIKey: RSIFRQHJHRGOJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(5-phenylmethanesulfonamido-1H-pyrazol-1-yl)piperidin-1-yl]propanamide
• IUPAC Traditional name: 2-[4-(5-phenylmethanesulfonamidopyrazol-1-yl)piperidin-1-yl]propanamide
• Synonyms: 2-(4-{5-[(benzylsulfonyl)amino]-1H-pyrazol-1-yl}piperidin-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.526693
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.949596
• LogD (pH = 7.4): -0.32748437
• Log P: 0.0068094637
• Molar Refractivity: 113.4861 cm^3
• Polarizability: 40.56368 Å^3
• Polar Surface Area: 110.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.08
• LOG S: -2.98
• Polar Surface Area: 110.32 Å^2
• Rotatable Bonds: 6