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

• ChemBase ID: 823056
• Molecular Formular: C17H21N5O2S
• Molecular Mass: 359.44594
• Monoisotopic Mass: 359.14159594
• SMILES: c1(nc(cs1)CCNC(=O)C1CN(C(=O)N)CCC1)c1cnccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCCc1csc(n1)c1cccnc1
• InChI: InChI=1S/C17H21N5O2S/c18-17(24)22-8-2-4-13(10-22)15(23)20-7-5-14-11-25-16(21-14)12-3-1-6-19-9-12/h1,3,6,9,11,13H,2,4-5,7-8,10H2,(H2,18,24)(H,20,23)
• InChIKey: LWXMNVMKSQDZLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.019727
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.22605805
• LogD (pH = 7.4): 0.23796377
• Log P: 0.23811817
• Molar Refractivity: 104.8257 cm^3
• Polarizability: 36.9173 Å^3
• Polar Surface Area: 101.21 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: -0.13
• LOG S: -3.02
• Polar Surface Area: 101.21 Å^2