N3-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}piperidine-1,3-dicarboxamide

• ChemBase ID: 433237
• Molecular Formular: C17H21N5O2S
• Molecular Mass: 359.44594
• Monoisotopic Mass: 359.14159594
• SMILES: n1c(scc1CCNC(=O)C1CN(C(=O)N)CCC1)c1ccncc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCCc1csc(n1)c1ccncc1
• InChI: InChI=1S/C17H21N5O2S/c18-17(24)22-9-1-2-13(10-22)15(23)20-8-5-14-11-25-16(21-14)12-3-6-19-7-4-12/h3-4,6-7,11,13H,1-2,5,8-10H2,(H2,18,24)(H,20,23)
• InChIKey: QJCYSHDNUPQCDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}piperidine-1,3-dicarboxamide
• Synonyms: N~3~-{2-[2-(4-pyridinyl)-1,3-thiazol-4-yl]ethyl}-1,3-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.019812
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.23481835
• LogD (pH = 7.4): 0.23807643
• Log P: 0.23811817
• Molar Refractivity: 104.8257 cm^3
• Polarizability: 36.914803 Å^3
• Polar Surface Area: 101.21 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: -0.31
• LOG S: -2.87
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 5