1-(4-{[3-(pyrimidin-4-yl)piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase ID: 475140
• Molecular Formular: C16H19N3OS
• Molecular Mass: 301.40656
• Monoisotopic Mass: 301.12488324
• SMILES: c1(scc(c1)CN1CC(c2ncncc2)CCC1)C(=O)C
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C16H19N3OS/c1-12(20)16-7-13(10-21-16)8-19-6-2-3-14(9-19)15-4-5-17-11-18-15/h4-5,7,10-11,14H,2-3,6,8-9H2,1H3
• InChIKey: IKUPDGPVESFPAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[3-(pyrimidin-4-yl)piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[3-(pyrimidin-4-yl)piperidin-1-yl]methyl}thiophen-2-yl)ethanone
• Synonyms: 1-{4-[(3-pyrimidin-4-ylpiperidin-1-yl)methyl]-2-thienyl}ethanone

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.91376
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.19465372
• LogD (pH = 7.4): 1.752873
• Log P: 2.018641
• Molar Refractivity: 84.7914 cm^3
• Polarizability: 32.30272 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 0.73
• LOG S: -1.01