N-cyclopropyl-5-(1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carboxamide

• ChemBase ID: 331093
• Molecular Formular: C13H16N2OS
• Molecular Mass: 248.34394
• Monoisotopic Mass: 248.09833414
• SMILES: s1c(C(=O)NC2CC2)ccc1C1=CCNCC1
• Canonical SMILES: O=C(c1ccc(s1)C1=CCNCC1)NC1CC1
• InChI: InChI=1S/C13H16N2OS/c16-13(15-10-1-2-10)12-4-3-11(17-12)9-5-7-14-8-6-9/h3-5,10,14H,1-2,6-8H2,(H,15,16)
• InChIKey: ORYAEWFGLDMLEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-5-(1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-5-(1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carboxamide
• Synonyms: N-cyclopropyl-5-(1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.286454
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6116836
• LogD (pH = 7.4): -0.47354683
• Log P: 1.5525737
• Molar Refractivity: 70.0353 cm^3
• Polarizability: 26.46671 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.45
• LOG S: -2.25
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3