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

• ChemBase ID: 378534
• Molecular Formular: C27H32N4O2
• Molecular Mass: 444.56858
• Monoisotopic Mass: 444.25252628
• SMILES: C(=O)(C1CN(Cc2cnc(nc2)CCC)CCC1)Nc1ccc(c2cc(OC)ccc2)cc1
• Canonical SMILES: CCCc1ncc(cn1)CN1CCCC(C1)C(=O)Nc1ccc(cc1)c1cccc(c1)OC
• InChI: InChI=1S/C27H32N4O2/c1-3-6-26-28-16-20(17-29-26)18-31-14-5-8-23(19-31)27(32)30-24-12-10-21(11-13-24)22-7-4-9-25(15-22)33-2/h4,7,9-13,15-17,23H,3,5-6,8,14,18-19H2,1-2H3,(H,30,32)
• InChIKey: PVOMHWQKAKFWDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.922805
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.295551
• LogD (pH = 7.4): 4.0609746
• Log P: 4.7108803
• Molar Refractivity: 133.2219 cm^3
• Polarizability: 51.95878 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: 4.75
• LOG S: -5.71
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5