4-fluoro-1-(5-{1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-2-yl}thiophene-2-carbonyl)piperidine

• ChemBase ID: 827390
• Molecular Formular: C20H25FN2OS2
• Molecular Mass: 392.5537032
• Monoisotopic Mass: 392.13923365
• SMILES: c1(sc(C2N(Cc3c(ccs3)C)CCC2)cc1)C(=O)N1CCC(CC1)F
• Canonical SMILES: FC1CCN(CC1)C(=O)c1ccc(s1)C1CCCN1Cc1sccc1C
• InChI: InChI=1S/C20H25FN2OS2/c1-14-8-12-25-19(14)13-23-9-2-3-16(23)17-4-5-18(26-17)20(24)22-10-6-15(21)7-11-22/h4-5,8,12,15-16H,2-3,6-7,9-11,13H2,1H3
• InChIKey: CIQAEDBKMMEPOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-1-(5-{1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-2-yl}thiophene-2-carbonyl)piperidine
• IUPAC Traditional name: 4-fluoro-1-(5-{1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-2-yl}thiophene-2-carbonyl)piperidine
• Synonyms: 4-fluoro-1-[(5-{1-[(3-methyl-2-thienyl)methyl]-2-pyrrolidinyl}-2-thienyl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2161142
• LogD (pH = 7.4): 2.9689944
• Log P: 4.0834475
• Molar Refractivity: 105.9336 cm^3
• Polarizability: 40.04129 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: 3.59
• LOG S: -5.13
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4