N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(oxolane-3-carbonyl)piperidine-4-carboxamide

• ChemBase ID: 543854
• Molecular Formular: C20H24N4O3S
• Molecular Mass: 400.49456
• Monoisotopic Mass: 400.15691165
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2CCN(C(=O)C3COCC3)CC2)ccc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1COCC1)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C20H24N4O3S/c1-13-22-23-19(28-13)15-3-2-4-17(11-15)21-18(25)14-5-8-24(9-6-14)20(26)16-7-10-27-12-16/h2-4,11,14,16H,5-10,12H2,1H3,(H,21,25)
• InChIKey: ZIDWPXFIRYNOIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(oxolane-3-carbonyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(oxolane-3-carbonyl)piperidine-4-carboxamide
• Synonyms: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(tetrahydro-3-furanylcarbonyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.732824
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9796954
• LogD (pH = 7.4): 0.9797017
• Log P: 0.979702
• Molar Refractivity: 119.7877 cm^3
• Polarizability: 41.212467 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.21
• LOG S: -4.21
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 4