5-(oxolan-2-yl)-N-[1-(thian-4-yl)piperidin-4-yl]thiophene-2-carboxamide

• ChemBase ID: 750718
• Molecular Formular: C19H28N2O2S2
• Molecular Mass: 380.56782
• Monoisotopic Mass: 380.15922015
• SMILES: s1c(C(=O)NC2CCN(CC2)C2CCSCC2)ccc1C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C19H28N2O2S2/c22-19(18-4-3-17(25-18)16-2-1-11-23-16)20-14-5-9-21(10-6-14)15-7-12-24-13-8-15/h3-4,14-16H,1-2,5-13H2,(H,20,22)
• InChIKey: ZREQURYPFMOTSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(oxolan-2-yl)-N-[1-(thian-4-yl)piperidin-4-yl]thiophene-2-carboxamide
• IUPAC Traditional name: 5-(oxolan-2-yl)-N-[1-(thian-4-yl)piperidin-4-yl]thiophene-2-carboxamide
• Synonyms: 5-(tetrahydrofuran-2-yl)-N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.999145
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0226576
• LogD (pH = 7.4): 0.38411015
• Log P: 2.3136907
• Molar Refractivity: 105.3896 cm^3
• Polarizability: 40.713707 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.87
• LOG S: -3.57
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4