N3-benzyl-N3-(1,3-thiazol-2-ylmethyl)piperidine-1,3-dicarboxamide

• ChemBase ID: 607653
• Molecular Formular: C18H22N4O2S
• Molecular Mass: 358.45788
• Monoisotopic Mass: 358.14634696
• SMILES: C(=O)(N(Cc1nccs1)Cc1ccccc1)C1CN(C(=O)N)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)N(Cc1nccs1)Cc1ccccc1
• InChI: InChI=1S/C18H22N4O2S/c19-18(24)21-9-4-7-15(12-21)17(23)22(13-16-20-8-10-25-16)11-14-5-2-1-3-6-14/h1-3,5-6,8,10,15H,4,7,9,11-13H2,(H2,19,24)
• InChIKey: LETBRQNFJNDGTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-benzyl-N3-(1,3-thiazol-2-ylmethyl)piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-benzyl-N3-(1,3-thiazol-2-ylmethyl)piperidine-1,3-dicarboxamide
• Synonyms: N~3~-benzyl-N~3~-(1,3-thiazol-2-ylmethyl)-1,3-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.188143
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1336577
• LogD (pH = 7.4): 1.1338489
• Log P: 1.1338514
• Molar Refractivity: 96.5401 cm^3
• Polarizability: 37.120518 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.03
• LOG S: -2.69
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 5