1-(2,6-dimethylpyrimidine-4-carbonyl)-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 480943
• Molecular Formular: C26H28N4O2
• Molecular Mass: 428.52612
• Monoisotopic Mass: 428.22122616
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)CC(C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1
• Canonical SMILES: Cc1cccc(c1)c1cccc(c1)NC(=O)C1CCCN(C1)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C26H28N4O2/c1-17-7-4-8-20(13-17)21-9-5-11-23(15-21)29-25(31)22-10-6-12-30(16-22)26(32)24-14-18(2)27-19(3)28-24/h4-5,7-9,11,13-15,22H,6,10,12,16H2,1-3H3,(H,29,31)
• InChIKey: PWMLKKCAOKYLIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dimethylpyrimidine-4-carbonyl)-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(2,6-dimethylpyrimidine-4-carbonyl)-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-N-(3'-methyl-3-biphenylyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.834158
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.242164
• LogD (pH = 7.4): 4.2422676
• Log P: 4.242269
• Molar Refractivity: 127.1206 cm^3
• Polarizability: 48.73754 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.96
• LOG S: -7.38
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4