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

• ChemBase ID: 614208
• Molecular Formular: C17H21N5O2S
• Molecular Mass: 359.44594
• Monoisotopic Mass: 359.14159594
• SMILES: n1c(scc1CNC(=O)C1CN(C(=O)CC)CCC1)c1ncccn1
• Canonical SMILES: CCC(=O)N1CCCC(C1)C(=O)NCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C17H21N5O2S/c1-2-14(23)22-8-3-5-12(10-22)16(24)20-9-13-11-25-17(21-13)15-18-6-4-7-19-15/h4,6-7,11-12H,2-3,5,8-10H2,1H3,(H,20,24)
• InChIKey: ULGSKJXHANBKIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propanoyl-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-propanoyl-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}piperidine-3-carboxamide
• Synonyms: 1-propionyl-N-{[2-(2-pyrimidinyl)-1,3-thiazol-4-yl]methyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.734575
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0773795
• LogD (pH = 7.4): 1.0773795
• Log P: 1.0773796
• Molar Refractivity: 115.1726 cm^3
• Polarizability: 36.110363 Å^3
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.16
• LOG S: -3.27
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 5