N-(3-fluorophenyl)-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-3-amine

• ChemBase ID: 755082
• Molecular Formular: C18H18FN3OS
• Molecular Mass: 343.4184232
• Monoisotopic Mass: 343.11546143
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1CC(Nc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)NC1CCCN(C1)C(=O)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C18H18FN3OS/c19-12-3-1-4-13(9-12)20-14-5-2-7-22(11-14)18(23)16-10-17-15(21-16)6-8-24-17/h1,3-4,6,8-10,14,20-21H,2,5,7,11H2
• InChIKey: SMJMNRQISVBKFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-fluorophenyl)-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-3-amine
• IUPAC Traditional name: N-(3-fluorophenyl)-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-3-amine
• Synonyms: N-(3-fluorophenyl)-1-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.811451
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0509994
• LogD (pH = 7.4): 3.057735
• Log P: 3.059315
• Molar Refractivity: 94.4941 cm^3
• Polarizability: 35.889137 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 2
• Log P: 3.09
• LOG S: -4.34
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 3