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

• ChemBase ID: 439848
• Molecular Formular: C19H21N5OS
• Molecular Mass: 367.46794
• Monoisotopic Mass: 367.14668132
• SMILES: C(=O)(Nc1cc(c2[nH]ncc2)ccc1)C1CCN(Cc2nccs2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1nccs1)Nc1cccc(c1)c1ccn[nH]1
• InChI: InChI=1S/C19H21N5OS/c25-19(14-5-9-24(10-6-14)13-18-20-8-11-26-18)22-16-3-1-2-15(12-16)17-4-7-21-23-17/h1-4,7-8,11-12,14H,5-6,9-10,13H2,(H,21,23)(H,22,25)
• InChIKey: BNFUCMYTPIPVQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.934154
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.35561517
• LogD (pH = 7.4): 1.8256211
• Log P: 2.0254247
• Molar Refractivity: 104.4964 cm^3
• Polarizability: 40.327076 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.7
• LOG S: -4.14
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5