5-(1-cyclopentylpyrrolidin-2-yl)-N-[2-(pyridin-3-yloxy)ethyl]thiophene-2-carboxamide

• ChemBase ID: 707873
• Molecular Formular: C21H27N3O2S
• Molecular Mass: 385.52298
• Monoisotopic Mass: 385.18239812
• SMILES: c1(sc(C(=O)NCCOc2cnccc2)cc1)C1N(C2CCCC2)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C1CCCC1)NCCOc1cccnc1
• InChI: InChI=1S/C21H27N3O2S/c25-21(23-12-14-26-17-7-3-11-22-15-17)20-10-9-19(27-20)18-8-4-13-24(18)16-5-1-2-6-16/h3,7,9-11,15-16,18H,1-2,4-6,8,12-14H2,(H,23,25)
• InChIKey: IODZRDGMVILULJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-cyclopentylpyrrolidin-2-yl)-N-[2-(pyridin-3-yloxy)ethyl]thiophene-2-carboxamide
• IUPAC Traditional name: 5-(1-cyclopentylpyrrolidin-2-yl)-N-[2-(pyridin-3-yloxy)ethyl]thiophene-2-carboxamide
• Synonyms: 5-(1-cyclopentyl-2-pyrrolidinyl)-N-[2-(3-pyridinyloxy)ethyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.921871
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.008015248
• LogD (pH = 7.4): 1.6354656
• Log P: 3.2809234
• Molar Refractivity: 107.2695 cm^3
• Polarizability: 41.532166 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.54
• LOG S: -5.03
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7