N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-4-(thiophen-2-yl)butanamide

• ChemBase ID: 394087
• Molecular Formular: C22H28N2OS
• Molecular Mass: 368.53552
• Monoisotopic Mass: 368.19223453
• SMILES: N1(C2Cc3c(C2)cccc3)CC(NC(=O)CCCc2sccc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)C1Cc2c(C1)cccc2)CCCc1cccs1
• InChI: InChI=1S/C22H28N2OS/c25-22(11-3-9-21-10-5-13-26-21)23-19-8-4-12-24(16-19)20-14-17-6-1-2-7-18(17)15-20/h1-2,5-7,10,13,19-20H,3-4,8-9,11-12,14-16H2,(H,23,25)
• InChIKey: WNRZKTCUCLYUOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-4-(thiophen-2-yl)butanamide
• IUPAC Traditional name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-4-(thiophen-2-yl)butanamide
• Synonyms: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-4-(2-thienyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.820907
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3604604
• LogD (pH = 7.4): 3.046902
• Log P: 4.4267454
• Molar Refractivity: 107.9081 cm^3
• Polarizability: 41.794956 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.99
• LOG S: -5.18
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6