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

• ChemBase ID: 334024
• Molecular Formular: C27H32N4O2
• Molecular Mass: 444.56858
• Monoisotopic Mass: 444.25252628
• SMILES: C(=O)(Nc1c(c2cc(OC)ccc2)cccc1)C1CCN(Cc2cnc(nc2)CCC)CC1
• Canonical SMILES: CCCc1ncc(cn1)CN1CCC(CC1)C(=O)Nc1ccccc1c1cccc(c1)OC
• InChI: InChI=1S/C27H32N4O2/c1-3-7-26-28-17-20(18-29-26)19-31-14-12-21(13-15-31)27(32)30-25-11-5-4-10-24(25)22-8-6-9-23(16-22)33-2/h4-6,8-11,16-18,21H,3,7,12-15,19H2,1-2H3,(H,30,32)
• InChIKey: QBYCMNRCLOTCHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-methoxyphenyl)phenyl]-1-[(2-propylpyrimidin-5-yl)methyl]piperidine-4-carboxamide
• IUPAC Traditional name: N-[2-(3-methoxyphenyl)phenyl]-1-[(2-propylpyrimidin-5-yl)methyl]piperidine-4-carboxamide
• Synonyms: N-(3'-methoxy-2-biphenylyl)-1-[(2-propyl-5-pyrimidinyl)methyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.356534
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.343947
• LogD (pH = 7.4): 4.064966
• Log P: 4.564941
• Molar Refractivity: 133.3759 cm^3
• Polarizability: 51.962326 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.92
• LOG S: -5.33
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5