2-[1-(5-methyl-4-phenylthiophene-3-carbonyl)pyrrolidin-2-yl]pyridine

• ChemBase ID: 395247
• Molecular Formular: C21H20N2OS
• Molecular Mass: 348.4613
• Monoisotopic Mass: 348.12963427
• SMILES: c1(C(=O)N2C(c3ncccc3)CCC2)c(c(sc1)C)c1ccccc1
• Canonical SMILES: Cc1scc(c1c1ccccc1)C(=O)N1CCCC1c1ccccn1
• InChI: InChI=1S/C21H20N2OS/c1-15-20(16-8-3-2-4-9-16)17(14-25-15)21(24)23-13-7-11-19(23)18-10-5-6-12-22-18/h2-6,8-10,12,14,19H,7,11,13H2,1H3
• InChIKey: PSEFSEWLHISUAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(5-methyl-4-phenylthiophene-3-carbonyl)pyrrolidin-2-yl]pyridine
• IUPAC Traditional name: 2-[1-(5-methyl-4-phenylthiophene-3-carbonyl)pyrrolidin-2-yl]pyridine
• Synonyms: 2-{1-[(5-methyl-4-phenyl-3-thienyl)carbonyl]-2-pyrrolidinyl}pyridine

CALCULATED PROPERTIES

JChem

• Log P: 4.5507927
• Molar Refractivity: 101.4479 cm^3
• Polarizability: 39.87882 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.53653
• LogD (pH = 7.4): 4.55061

供应商提供(Chembridge)

• Log P: 2.99
• LOG S: -2.99
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 0