N-[3-(3-chlorophenyl)phenyl]-1-[(2-ethylpyrimidin-5-yl)methyl]piperidine-4-carboxamide

• ChemBase ID: 817357
• Molecular Formular: C25H27ClN4O
• Molecular Mass: 434.96108
• Monoisotopic Mass: 434.18733918
• SMILES: C(=O)(Nc1cc(c2cc(Cl)ccc2)ccc1)C1CCN(Cc2cnc(nc2)CC)CC1
• Canonical SMILES: CCc1ncc(cn1)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C25H27ClN4O/c1-2-24-27-15-18(16-28-24)17-30-11-9-19(10-12-30)25(31)29-23-8-4-6-21(14-23)20-5-3-7-22(26)13-20/h3-8,13-16,19H,2,9-12,17H2,1H3,(H,29,31)
• InChIKey: HSYTXSBMDKEKET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-chlorophenyl)phenyl]-1-[(2-ethylpyrimidin-5-yl)methyl]piperidine-4-carboxamide
• IUPAC Traditional name: N-[3-(3-chlorophenyl)phenyl]-1-[(2-ethylpyrimidin-5-yl)methyl]piperidine-4-carboxamide
• Synonyms: N-(3'-chloro-3-biphenylyl)-1-[(2-ethyl-5-pyrimidinyl)methyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.886394
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6756542
• LogD (pH = 7.4): 4.3990297
• Log P: 4.904974
• Molar Refractivity: 127.1165 cm^3
• Polarizability: 49.443726 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.23
• LOG S: -6.2
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5