1-phenyl-N-({1-[3-(1H-pyrazol-1-yl)propyl]piperidin-3-yl}methyl)methanesulfonamide

• ChemBase ID: 342336
• Molecular Formular: C19H28N4O2S
• Molecular Mass: 376.51622
• Monoisotopic Mass: 376.19329716
• SMILES: S(=O)(=O)(NCC1CN(CCCn2nccc2)CCC1)Cc1ccccc1
• Canonical SMILES: O=S(=O)(Cc1ccccc1)NCC1CCCN(C1)CCCn1cccn1
• InChI: InChI=1S/C19H28N4O2S/c24-26(25,17-18-7-2-1-3-8-18)21-15-19-9-4-11-22(16-19)12-6-14-23-13-5-10-20-23/h1-3,5,7-8,10,13,19,21H,4,6,9,11-12,14-17H2
• InChIKey: GWDNLOSCZJNRBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-N-({1-[3-(1H-pyrazol-1-yl)propyl]piperidin-3-yl}methyl)methanesulfonamide
• IUPAC Traditional name: 1-phenyl-N-({1-[3-(pyrazol-1-yl)propyl]piperidin-3-yl}methyl)methanesulfonamide
• Synonyms: 1-phenyl-N-({1-[3-(1H-pyrazol-1-yl)propyl]-3-piperidinyl}methyl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.628858
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.659504
• LogD (pH = 7.4): 0.03754752
• Log P: 1.2715393
• Molar Refractivity: 115.7281 cm^3
• Polarizability: 41.17078 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.78
• LOG S: -3.62
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 8