1-(pyridin-2-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}piperidine-3-carboxamide

• ChemBase ID: 651225
• Molecular Formular: C19H25N5OS
• Molecular Mass: 371.4997
• Monoisotopic Mass: 371.17798145
• SMILES: c1(nc(cs1)CNC(=O)C1CN(c2ncccc2)CCC1)N1CCCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1ccccn1)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C19H25N5OS/c25-18(15-6-5-11-24(13-15)17-7-1-2-8-20-17)21-12-16-14-26-19(22-16)23-9-3-4-10-23/h1-2,7-8,14-15H,3-6,9-13H2,(H,21,25)
• InChIKey: KZMYQNHPFMWIGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-2-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-(pyridin-2-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}piperidine-3-carboxamide
• Synonyms: 1-pyridin-2-yl-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.946476
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8865551
• LogD (pH = 7.4): 2.722967
• Log P: 2.7666554
• Molar Refractivity: 104.3317 cm^3
• Polarizability: 39.094536 Å^3
• Polar Surface Area: 61.36 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: 0.41
• LOG S: -2.26
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5