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

• ChemBase ID: 751014
• Molecular Formular: C20H21N3O2S
• Molecular Mass: 367.46464
• Monoisotopic Mass: 367.13544793
• SMILES: C(=O)(Nc1cc(c2ncsc2)ccc1)C1CCN(Cc2cocc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cocc1)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C20H21N3O2S/c24-20(16-4-7-23(8-5-16)11-15-6-9-25-12-15)22-18-3-1-2-17(10-18)19-13-26-14-21-19/h1-3,6,9-10,12-14,16H,4-5,7-8,11H2,(H,22,24)
• InChIKey: SXVJSXZCFDEYJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.790927
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5726926
• LogD (pH = 7.4): 2.3461957
• Log P: 3.2541692
• Molar Refractivity: 103.7459 cm^3
• Polarizability: 40.386932 Å^3
• Polar Surface Area: 58.37 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: 2.8
• LOG S: -3.99
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5