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

• ChemBase ID: 689591
• Molecular Formular: C22H26N4O2S
• Molecular Mass: 410.53244
• Monoisotopic Mass: 410.17764709
• SMILES: N1(C(=O)C2=CCCCC2)C(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1C(=O)C1=CCCCC1)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C22H26N4O2S/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/h7-8,10-11,14,19H,2-6,9,12-13H2,1H3,(H,23,27)
• InChIKey: XPRSJAIZISKJQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.07514
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.278434
• LogD (pH = 7.4): 3.2784414
• Log P: 3.2784424
• Molar Refractivity: 127.4601 cm^3
• Polarizability: 43.92928 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: 3.84
• LOG S: -6.36
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4