N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]cyclohex-3-ene-1-carboxamide

• ChemBase ID: 493627
• Molecular Formular: C23H34N2O2
• Molecular Mass: 370.52826
• Monoisotopic Mass: 370.26202834
• SMILES: C(=O)(N(CC1CCN(CC1)C)CCc1ccc(cc1)OC)C1CC=CCC1
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)C1CCC=CC1)CC1CCN(CC1)C
• InChI: InChI=1S/C23H34N2O2/c1-24-15-12-20(13-16-24)18-25(23(26)21-6-4-3-5-7-21)17-14-19-8-10-22(27-2)11-9-19/h3-4,8-11,20-21H,5-7,12-18H2,1-2H3
• InChIKey: JRNSWTFXGIWAFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]cyclohex-3-ene-1-carboxamide
• IUPAC Traditional name: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]cyclohex-3-ene-1-carboxamide
• Synonyms: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methyl-4-piperidinyl)methyl]-3-cyclohexene-1-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 43.36 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.33468696
• LogD (pH = 7.4): 1.9492369
• Log P: 3.5115142
• Molar Refractivity: 112.678 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 0
• Log P: 3.27
• LOG S: -3.16