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

• ChemBase ID: 705025
• Molecular Formular: C19H27N3O3S
• Molecular Mass: 377.50098
• Monoisotopic Mass: 377.17731274
• SMILES: C(=O)(N1CCC(NC(=O)c2sc(cc2)C2OCCC2)CC1)N1CCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NC1CCN(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C19H27N3O3S/c23-18(17-6-5-16(26-17)15-4-3-13-25-15)20-14-7-11-22(12-8-14)19(24)21-9-1-2-10-21/h5-6,14-15H,1-4,7-13H2,(H,20,23)
• InChIKey: JDLBZVNNKCJTKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.999128
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2075285
• LogD (pH = 7.4): 1.2075287
• Log P: 1.2075288
• Molar Refractivity: 101.2188 cm^3
• Polarizability: 38.52226 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.56
• LOG S: -3.28
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3