3-chloro-N-[1-(pyrimidin-2-yl)piperidin-3-yl]thiophene-2-carboxamide

• ChemBase ID: 412083
• Molecular Formular: C14H15ClN4OS
• Molecular Mass: 322.8131
• Monoisotopic Mass: 322.0655098
• SMILES: c1(C(=O)NC2CN(c3ncccn3)CCC2)c(ccs1)Cl
• Canonical SMILES: O=C(c1sccc1Cl)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C14H15ClN4OS/c15-11-4-8-21-12(11)13(20)18-10-3-1-7-19(9-10)14-16-5-2-6-17-14/h2,4-6,8,10H,1,3,7,9H2,(H,18,20)
• InChIKey: YMZOMAKCYDLFEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[1-(pyrimidin-2-yl)piperidin-3-yl]thiophene-2-carboxamide
• IUPAC Traditional name: 3-chloro-N-[1-(pyrimidin-2-yl)piperidin-3-yl]thiophene-2-carboxamide
• Synonyms: 3-chloro-N-[1-(2-pyrimidinyl)-3-piperidinyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.08972
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6929219
• LogD (pH = 7.4): 2.695065
• Log P: 2.6950932
• Molar Refractivity: 84.0669 cm^3
• Polarizability: 31.234035 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.83
• LOG S: -5.04
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 3