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

• ChemBase ID: 817719
• Molecular Formular: C19H20N4OS2
• Molecular Mass: 384.5183
• Monoisotopic Mass: 384.10785328
• SMILES: C(=O)(Nc1cc(c2ncsc2)ccc1)C1CCN(Cc2nccs2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1nccs1)Nc1cccc(c1)c1ncsc1
• InChI: InChI=1S/C19H20N4OS2/c24-19(14-4-7-23(8-5-14)11-18-20-6-9-26-18)22-16-3-1-2-15(10-16)17-12-25-13-21-17/h1-3,6,9-10,12-14H,4-5,7-8,11H2,(H,22,24)
• InChIKey: RTGWLYYOUKAPLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.790926
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.178074
• LogD (pH = 7.4): 2.6468215
• Log P: 2.845883
• Molar Refractivity: 105.7679 cm^3
• Polarizability: 41.30065 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.97
• LOG S: -4.33
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5