N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-(phenylsulfanyl)acetamide

• ChemBase ID: 535312
• Molecular Formular: C22H26N2OS
• Molecular Mass: 366.51964
• Monoisotopic Mass: 366.17658446
• SMILES: N1(C2Cc3c(C2)cccc3)CC(NC(=O)CSc2ccccc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)C1Cc2c(C1)cccc2)CSc1ccccc1
• InChI: InChI=1S/C22H26N2OS/c25-22(16-26-21-10-2-1-3-11-21)23-19-9-6-12-24(15-19)20-13-17-7-4-5-8-18(17)14-20/h1-5,7-8,10-11,19-20H,6,9,12-16H2,(H,23,25)
• InChIKey: DDUCSKWSQXGBAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-(phenylsulfanyl)acetamide
• IUPAC Traditional name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-(phenylsulfanyl)acetamide
• Synonyms: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-2-(phenylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593592
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.99769866
• LogD (pH = 7.4): 2.7636065
• Log P: 3.7818449
• Molar Refractivity: 109.3457 cm^3
• Polarizability: 42.528366 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.21
• LOG S: -4.6
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5