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

• ChemBase ID: 596553
• Molecular Formular: C19H25N5OS
• Molecular Mass: 371.4997
• Monoisotopic Mass: 371.17798145
• SMILES: C(=O)(N1CCC(N2CCSCC2)CC1)Nc1cc(c2[nH]ncc2)ccc1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCSCC1)Nc1cccc(c1)c1ccn[nH]1
• InChI: InChI=1S/C19H25N5OS/c25-19(21-16-3-1-2-15(14-16)18-4-7-20-22-18)24-8-5-17(6-9-24)23-10-12-26-13-11-23/h1-4,7,14,17H,5-6,8-13H2,(H,20,22)(H,21,25)
• InChIKey: XADSZKFLBGDHSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-pyrazol-5-yl)phenyl]-4-(thiomorpholin-4-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-[3-(2H-pyrazol-3-yl)phenyl]-4-(thiomorpholin-4-yl)piperidine-1-carboxamide
• Synonyms: N-[3-(1H-pyrazol-5-yl)phenyl]-4-thiomorpholin-4-ylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.915323
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3521782
• LogD (pH = 7.4): 0.38437712
• Log P: 1.5841382
• Molar Refractivity: 108.9034 cm^3
• Polarizability: 41.95893 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.85
• LOG S: -3.49
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 3