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

• ChemBase ID: 701244
• Molecular Formular: C16H19N5O2S
• Molecular Mass: 345.41936
• Monoisotopic Mass: 345.12594587
• SMILES: n1c(scc1CNC(=O)C1CN(C(=O)C)CCC1)c1ncccn1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C)NCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C16H19N5O2S/c1-11(22)21-7-2-4-12(9-21)15(23)19-8-13-10-24-16(20-13)14-17-5-3-6-18-14/h3,5-6,10,12H,2,4,7-9H2,1H3,(H,19,23)
• InChIKey: VDKXQYYBTFQKPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.667572
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.42840958
• LogD (pH = 7.4): 0.42840946
• Log P: 0.4284097
• Molar Refractivity: 110.5457 cm^3
• Polarizability: 34.279896 Å^3
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.37
• LOG S: -2.71
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 4