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

• ChemBase ID: 821373
• Molecular Formular: C21H26N2O3S2
• Molecular Mass: 418.57274
• Monoisotopic Mass: 418.1384847
• SMILES: S(=O)(=O)(NCC1CN(C(=O)CSc2ccccc2)CCC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)CNS(=O)(=O)Cc1ccccc1)CSc1ccccc1
• InChI: InChI=1S/C21H26N2O3S2/c24-21(16-27-20-11-5-2-6-12-20)23-13-7-10-19(15-23)14-22-28(25,26)17-18-8-3-1-4-9-18/h1-6,8-9,11-12,19,22H,7,10,13-17H2
• InChIKey: BZZLEWWMWDOUMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.60988
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.312402
• LogD (pH = 7.4): 2.3121676
• Log P: 2.3124049
• Molar Refractivity: 114.5469 cm^3
• Polarizability: 45.328342 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.68
• LOG S: -4.65
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 7