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

• ChemBase ID: 699559
• Molecular Formular: C26H30N4O2
• Molecular Mass: 430.542
• Monoisotopic Mass: 430.23687622
• SMILES: C(=O)(Nc1c(c2ccc(cc2)OC)cccc1)C1CN(Cc2cnc(nc2)CC)CCC1
• Canonical SMILES: CCc1ncc(cn1)CN1CCCC(C1)C(=O)Nc1ccccc1c1ccc(cc1)OC
• InChI: InChI=1S/C26H30N4O2/c1-3-25-27-15-19(16-28-25)17-30-14-6-7-21(18-30)26(31)29-24-9-5-4-8-23(24)20-10-12-22(32-2)13-11-20/h4-5,8-13,15-16,21H,3,6-7,14,17-18H2,1-2H3,(H,29,31)
• InChIKey: FUAGNFNQZFYFBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 50.113976 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.338063
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7802166
• LogD (pH = 7.4): 3.5595016
• Log P: 4.2906413
• Molar Refractivity: 128.6209 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 3.19
• LOG S: -4.92