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

• ChemBase ID: 397929
• Molecular Formular: C18H22N4O2S
• Molecular Mass: 358.45788
• Monoisotopic Mass: 358.14634696
• SMILES: s1c(C(=O)NC2CCN(c3nccnc3)CC2)ccc1C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NC1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C18H22N4O2S/c23-18(16-4-3-15(25-16)14-2-1-11-24-14)21-13-5-9-22(10-6-13)17-12-19-7-8-20-17/h3-4,7-8,12-14H,1-2,5-6,9-11H2,(H,21,23)
• InChIKey: UAYRNSOUNYYMMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(oxolan-2-yl)-N-[1-(pyrazin-2-yl)piperidin-4-yl]thiophene-2-carboxamide
• IUPAC Traditional name: 5-(oxolan-2-yl)-N-[1-(pyrazin-2-yl)piperidin-4-yl]thiophene-2-carboxamide
• Synonyms: N-[1-(2-pyrazinyl)-4-piperidinyl]-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 97.4347 cm^3
• Polarizability: 36.62135 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.999128
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.51115
• LogD (pH = 7.4): 1.5112617
• Log P: 1.5112633

供应商提供(Chembridge)

• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 1.2
• LOG S: -2.84