1-phenyl-N-({1-[2-(thiophen-2-yl)acetyl]piperidin-3-yl}methyl)methanesulfonamide

• ChemBase ID: 675612
• Molecular Formular: C19H24N2O3S2
• Molecular Mass: 392.53546
• Monoisotopic Mass: 392.12283464
• SMILES: S(=O)(=O)(NCC1CN(C(=O)Cc2sccc2)CCC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)CNS(=O)(=O)Cc1ccccc1)Cc1cccs1
• InChI: InChI=1S/C19H24N2O3S2/c22-19(12-18-9-5-11-25-18)21-10-4-8-17(14-21)13-20-26(23,24)15-16-6-2-1-3-7-16/h1-3,5-7,9,11,17,20H,4,8,10,12-15H2
• InChIKey: VVNPKHWHHXJING-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-N-({1-[2-(thiophen-2-yl)acetyl]piperidin-3-yl}methyl)methanesulfonamide
• IUPAC Traditional name: 1-phenyl-N-({1-[2-(thiophen-2-yl)acetyl]piperidin-3-yl}methyl)methanesulfonamide
• Synonyms: 1-phenyl-N-{[1-(2-thienylacetyl)-3-piperidinyl]methyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.609883
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.068165
• LogD (pH = 7.4): 2.0679307
• Log P: 2.068168
• Molar Refractivity: 103.7533 cm^3
• Polarizability: 40.954273 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.44
• LOG S: -4.45
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 6