N-(2-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-3-yl}ethyl)methanesulfonamide

• ChemBase ID: 548691
• Molecular Formular: C16H30N4O2S
• Molecular Mass: 342.5
• Monoisotopic Mass: 342.20894722
• SMILES: S(=O)(=O)(NCCC1CN(Cc2n[nH]c(c2)C(C)(C)C)CCC1)C
• Canonical SMILES: CS(=O)(=O)NCCC1CCCN(C1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C16H30N4O2S/c1-16(2,3)15-10-14(18-19-15)12-20-9-5-6-13(11-20)7-8-17-23(4,21)22/h10,13,17H,5-9,11-12H2,1-4H3,(H,18,19)
• InChIKey: MGTCNGLTULEXRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-3-yl}ethyl)methanesulfonamide
• IUPAC Traditional name: N-(2-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-3-yl}ethyl)methanesulfonamide
• Synonyms: N-(2-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-3-yl}ethyl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.846574
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.39929122
• LogD (pH = 7.4): 1.0228097
• Log P: 1.1955885
• Molar Refractivity: 94.1549 cm^3
• Polarizability: 37.110718 Å^3
• Polar Surface Area: 78.09 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: 1.5
• LOG S: -1.97
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6