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

• ChemBase ID: 515262
• Molecular Formular: C21H26N2OS
• Molecular Mass: 354.50894
• Monoisotopic Mass: 354.17658446
• SMILES: N1(C2Cc3c(C2)cccc3)CC(NC(=O)CCc2sccc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)C1Cc2c(C1)cccc2)CCc1cccs1
• InChI: InChI=1S/C21H26N2OS/c24-21(10-9-20-8-4-12-25-20)22-18-7-3-11-23(15-18)19-13-16-5-1-2-6-17(16)14-19/h1-2,4-6,8,12,18-19H,3,7,9-11,13-15H2,(H,22,24)
• InChIKey: UDPYHLAUMJAKSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.780735
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.91589177
• LogD (pH = 7.4): 2.6023333
• Log P: 3.9821765
• Molar Refractivity: 103.3071 cm^3
• Polarizability: 39.9516 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: 3.61
• LOG S: -4.76
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5