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

• ChemBase ID: 322944
• Molecular Formular: C20H26N4O2S
• Molecular Mass: 386.51104
• Monoisotopic Mass: 386.17764709
• SMILES: N1(C(=O)C(C)(C)C)C(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1C(=O)C(C)(C)C)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C20H26N4O2S/c1-13-22-23-18(27-13)14-8-7-9-15(12-14)21-17(25)16-10-5-6-11-24(16)19(26)20(2,3)4/h7-9,12,16H,5-6,10-11H2,1-4H3,(H,21,25)
• InChIKey: HUGJJNCRXHEMAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.080662
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1140816
• LogD (pH = 7.4): 3.114088
• Log P: 3.114089
• Molar Refractivity: 119.0844 cm^3
• Polarizability: 41.219696 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.65
• LOG S: -5.42
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4