2-(2-phenyl-1,3-thiazol-4-yl)-1-[3-(pyrimidin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 375453
• Molecular Formular: C20H20N4OS
• Molecular Mass: 364.464
• Monoisotopic Mass: 364.13578228
• SMILES: n1c(scc1CC(=O)N1CC(c2ncncc2)CCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccncn1)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C20H20N4OS/c25-19(11-17-13-26-20(23-17)15-5-2-1-3-6-15)24-10-4-7-16(12-24)18-8-9-21-14-22-18/h1-3,5-6,8-9,13-14,16H,4,7,10-12H2
• InChIKey: VMZBNIRENQNZJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenyl-1,3-thiazol-4-yl)-1-[3-(pyrimidin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2-phenyl-1,3-thiazol-4-yl)-1-[3-(pyrimidin-4-yl)piperidin-1-yl]ethanone
• Synonyms: 4-{1-[(2-phenyl-1,3-thiazol-4-yl)acetyl]-3-piperidinyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9541104
• LogD (pH = 7.4): 2.9542842
• Log P: 2.9542863
• Molar Refractivity: 111.8172 cm^3
• Polarizability: 39.548298 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.26
• LOG S: -4.39
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 4