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

• ChemBase ID: 778988
• Molecular Formular: C22H22N4O2S
• Molecular Mass: 406.50068
• Monoisotopic Mass: 406.14634696
• SMILES: N1(C(=O)c2ccccc2)C(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1C(=O)c1ccccc1)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C22H22N4O2S/c1-15-24-25-21(29-15)17-10-7-11-18(14-17)23-20(27)19-12-5-6-13-26(19)22(28)16-8-3-2-4-9-16/h2-4,7-11,14,19H,5-6,12-13H2,1H3,(H,23,27)
• InChIKey: KLLCOZGZAZHZDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.075129
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1687205
• LogD (pH = 7.4): 3.168726
• Log P: 3.168727
• Molar Refractivity: 126.0525 cm^3
• Polarizability: 43.224422 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: 2.98
• LOG S: -6.51
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4