5-[(3-benzoylpiperidin-1-yl)methyl]-2-(2-methoxyethyl)pyrimidine

• ChemBase ID: 866110
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: C1(C(=O)c2ccccc2)CN(Cc2cnc(nc2)CCOC)CCC1
• Canonical SMILES: COCCc1ncc(cn1)CN1CCCC(C1)C(=O)c1ccccc1
• InChI: InChI=1S/C20H25N3O2/c1-25-11-9-19-21-12-16(13-22-19)14-23-10-5-8-18(15-23)20(24)17-6-3-2-4-7-17/h2-4,6-7,12-13,18H,5,8-11,14-15H2,1H3
• InChIKey: QEAGWDRRHLWDKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3-benzoylpiperidin-1-yl)methyl]-2-(2-methoxyethyl)pyrimidine
• IUPAC Traditional name: 5-[(3-benzoylpiperidin-1-yl)methyl]-2-(2-methoxyethyl)pyrimidine
• Synonyms: (1-{[2-(2-methoxyethyl)-5-pyrimidinyl]methyl}-3-piperidinyl)(phenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.494652
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.4739099
• LogD (pH = 7.4): 2.0254588
• Log P: 2.283311
• Molar Refractivity: 99.0872 cm^3
• Polarizability: 38.009518 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.47
• LOG S: -1.92
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 7