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

• ChemBase ID: 325825
• Molecular Formular: C20H24N4O2S
• Molecular Mass: 384.49516
• Monoisotopic Mass: 384.16199703
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2CCN(C(=O)C3CCC3)CC2)ccc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC1)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C20H24N4O2S/c1-13-22-23-19(27-13)16-6-3-7-17(12-16)21-18(25)14-8-10-24(11-9-14)20(26)15-4-2-5-15/h3,6-7,12,14-15H,2,4-5,8-11H2,1H3,(H,21,25)
• InChIKey: AYJWGSCCNDNVFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 40.496975 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.732824
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0717154
• LogD (pH = 7.4): 2.071722
• Log P: 2.0717223
• Molar Refractivity: 117.7922 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 0.69
• LOG S: -5.24