1-[2-(pyridin-2-yl)pyrrolidin-1-yl]-2-(thiophen-2-yl)ethan-1-one

• ChemBase ID: 730957
• Molecular Formular: C15H16N2OS
• Molecular Mass: 272.36534
• Monoisotopic Mass: 272.09833414
• SMILES: N1(C(=O)Cc2sccc2)C(c2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)Cc1cccs1
• InChI: InChI=1S/C15H16N2OS/c18-15(11-12-5-4-10-19-12)17-9-3-7-14(17)13-6-1-2-8-16-13/h1-2,4-6,8,10,14H,3,7,9,11H2
• InChIKey: ZFAVSGRGCNZYGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(pyridin-2-yl)pyrrolidin-1-yl]-2-(thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-[2-(pyridin-2-yl)pyrrolidin-1-yl]-2-(thiophen-2-yl)ethanone
• Synonyms: 2-[1-(2-thienylacetyl)-2-pyrrolidinyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3560386
• LogD (pH = 7.4): 2.3701284
• Log P: 2.3703113
• Molar Refractivity: 75.0909 cm^3
• Polarizability: 29.199183 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.65
• LOG S: -1.3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3