2-(piperidin-1-yl)-N-[2-(thiophen-2-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase ID: 521381
• Molecular Formular: C21H26N2OS
• Molecular Mass: 354.50894
• Monoisotopic Mass: 354.17658446
• SMILES: C1(N2CCCCC2)(Cc2c(C1)cccc2)C(=O)NCCc1sccc1
• Canonical SMILES: O=C(C1(Cc2c(C1)cccc2)N1CCCCC1)NCCc1cccs1
• InChI: InChI=1S/C21H26N2OS/c24-20(22-11-10-19-9-6-14-25-19)21(23-12-4-1-5-13-23)15-17-7-2-3-8-18(17)16-21/h2-3,6-9,14H,1,4-5,10-13,15-16H2,(H,22,24)
• InChIKey: NXFJSSQOZLKUDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-1-yl)-N-[2-(thiophen-2-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC Traditional name: 2-(piperidin-1-yl)-N-[2-(thiophen-2-yl)ethyl]-1,3-dihydroindene-2-carboxamide
• Synonyms: 2-(1-piperidinyl)-N-[2-(2-thienyl)ethyl]-2-indanecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 4.04
• LOG S: -4.54
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• H Acceptors: 2

JChem

• LogD (pH = 5.5): 1.4736098
• LogD (pH = 7.4): 3.2446632
• Log P: 4.202205
• Molar Refractivity: 103.6887 cm^3
• Polarizability: 40.105816 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.508955
• H Acceptors: 2
• H Donor: 1