N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(thian-4-yl)piperidine-2-carboxamide

• ChemBase ID: 652532
• Molecular Formular: C22H30N4OS
• Molecular Mass: 398.5648
• Monoisotopic Mass: 398.2140326
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(C3CCSCC3)CCCC2)cc1
• Canonical SMILES: O=C(C1CCCCN1C1CCSCC1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C22H30N4OS/c1-16-15-17(2)26(24-16)20-8-6-18(7-9-20)23-22(27)21-5-3-4-12-25(21)19-10-13-28-14-11-19/h6-9,15,19,21H,3-5,10-14H2,1-2H3,(H,23,27)
• InChIKey: UFQTYRVJHNFYPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(thian-4-yl)piperidine-2-carboxamide
• IUPAC Traditional name: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(thian-4-yl)piperidine-2-carboxamide
• Synonyms: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(tetrahydro-2H-thiopyran-4-yl)-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.382875
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.734305
• LogD (pH = 7.4): 2.5082376
• Log P: 3.4341874
• Molar Refractivity: 118.7933 cm^3
• Polarizability: 45.520157 Å^3
• Polar Surface Area: 50.16 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: 3.85
• LOG S: -5.59
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4