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

• ChemBase ID: 582349
• Molecular Formular: C20H26N4OS
• Molecular Mass: 370.51164
• Monoisotopic Mass: 370.18273247
• SMILES: C(=O)(C1CN(C2CCSCC2)CCC1)Nc1ccc(c2[nH]ncc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCSCC1)Nc1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C20H26N4OS/c25-20(16-2-1-11-24(14-16)18-8-12-26-13-9-18)22-17-5-3-15(4-6-17)19-7-10-21-23-19/h3-7,10,16,18H,1-2,8-9,11-14H2,(H,21,23)(H,22,25)
• InChIKey: REEOQOGBSDEPEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.105816
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8740769
• LogD (pH = 7.4): 0.103392005
• Log P: 2.5775602
• Molar Refractivity: 109.6475 cm^3
• Polarizability: 42.675064 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.89
• LOG S: -4.8
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4