N-[(1-methanesulfonylpiperidin-3-yl)methyl]-4-(1H-pyrazol-4-yl)butanamide

• ChemBase ID: 653824
• Molecular Formular: C14H24N4O3S
• Molecular Mass: 328.43036
• Monoisotopic Mass: 328.15691165
• SMILES: S(=O)(=O)(N1CC(CNC(=O)CCCc2c[nH]nc2)CCC1)C
• Canonical SMILES: O=C(NCC1CCCN(C1)S(=O)(=O)C)CCCc1c[nH]nc1
• InChI: InChI=1S/C14H24N4O3S/c1-22(20,21)18-7-3-5-13(11-18)8-15-14(19)6-2-4-12-9-16-17-10-12/h9-10,13H,2-8,11H2,1H3,(H,15,19)(H,16,17)
• InChIKey: UTZRHBAOMNXZPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-4-(1H-pyrazol-4-yl)butanamide
• IUPAC Traditional name: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-4-(1H-pyrazol-4-yl)butanamide
• Synonyms: N-{[1-(methylsulfonyl)piperidin-3-yl]methyl}-4-(1H-pyrazol-4-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.277159
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5281982
• LogD (pH = 7.4): -0.52805626
• Log P: -0.52805436
• Molar Refractivity: 85.0164 cm^3
• Polarizability: 33.249302 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.01
• LOG S: -2.91
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 6