1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(thiophen-2-yl)ethan-1-one

• ChemBase ID: 430871
• Molecular Formular: C16H24N2OS
• Molecular Mass: 292.43956
• Monoisotopic Mass: 292.1609344
• SMILES: C(=O)(N1CC(CN2CCCC2)CCC1)Cc1sccc1
• Canonical SMILES: O=C(N1CCCC(C1)CN1CCCC1)Cc1cccs1
• InChI: InChI=1S/C16H24N2OS/c19-16(11-15-6-4-10-20-15)18-9-3-5-14(13-18)12-17-7-1-2-8-17/h4,6,10,14H,1-3,5,7-9,11-13H2
• InChIKey: PJUKGQGFMADWPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(thiophen-2-yl)ethanone
• Synonyms: 3-(1-pyrrolidinylmethyl)-1-(2-thienylacetyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.3309381
• LogD (pH = 7.4): -0.22240913
• Log P: 2.099046
• Molar Refractivity: 83.5824 cm^3
• Polarizability: 32.352192 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.48
• LOG S: -2.24
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4