N-[3-(3-methylphenyl)phenyl]-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-3-carboxamide

• ChemBase ID: 794995
• Molecular Formular: C25H28N4O
• Molecular Mass: 400.51602
• Monoisotopic Mass: 400.22631154
• SMILES: C(=O)(C1CN(Cc2cnc(nc2)C)CCC1)Nc1cc(c2cc(ccc2)C)ccc1
• Canonical SMILES: Cc1ncc(cn1)CN1CCCC(C1)C(=O)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C25H28N4O/c1-18-6-3-7-21(12-18)22-8-4-10-24(13-22)28-25(30)23-9-5-11-29(17-23)16-20-14-26-19(2)27-15-20/h3-4,6-8,10,12-15,23H,5,9,11,16-17H2,1-2H3,(H,28,30)
• InChIKey: LXEXWXCHFIMAMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-methylphenyl)phenyl]-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[3-(3-methylphenyl)phenyl]-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-3-carboxamide
• Synonyms: N-(3'-methyl-3-biphenylyl)-1-[(2-methyl-5-pyrimidinyl)methyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.834836
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9213337
• LogD (pH = 7.4): 3.6869137
• Log P: 4.3375626
• Molar Refractivity: 122.572 cm^3
• Polarizability: 47.54472 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.24
• LOG S: -5.62
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5