N-({1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide

• ChemBase ID: 362751
• Molecular Formular: C23H34N4O2S
• Molecular Mass: 430.60666
• Monoisotopic Mass: 430.24024735
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CC(CNS(=O)(=O)Cc2ccccc2)CCC1
• Canonical SMILES: O=S(=O)(Cc1ccccc1)NCC1CCCN(C1)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C23H34N4O2S/c28-30(29,18-19-8-3-1-4-9-19)25-14-20-10-7-13-27(16-20)17-22-15-24-26-23(22)21-11-5-2-6-12-21/h1,3-4,8-9,15,20-21,25H,2,5-7,10-14,16-18H2,(H,24,26)
• InChIKey: CYMWACIKCKHKLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide
• IUPAC Traditional name: N-({1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide
• Synonyms: N-({1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methyl)-1-phenylmethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.6152935
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1215872
• LogD (pH = 7.4): 2.8443265
• Log P: 3.367582
• Molar Refractivity: 121.964 cm^3
• Polarizability: 47.80269 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.68
• LOG S: -4.8
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 7