N-[2-(4-methoxyphenyl)ethyl]-3-methyl-N-[(1-methylpiperidin-4-yl)methyl]but-2-enamide

• ChemBase ID: 318349
• Molecular Formular: C21H32N2O2
• Molecular Mass: 344.49098
• Monoisotopic Mass: 344.24637827
• SMILES: C(=O)(C=C(C)C)N(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)C=C(C)C)CC1CCN(CC1)C
• InChI: InChI=1S/C21H32N2O2/c1-17(2)15-21(24)23(16-19-9-12-22(3)13-10-19)14-11-18-5-7-20(25-4)8-6-18/h5-8,15,19H,9-14,16H2,1-4H3
• InChIKey: HVBLTXZAQYPNHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenyl)ethyl]-3-methyl-N-[(1-methylpiperidin-4-yl)methyl]but-2-enamide
• IUPAC Traditional name: N-[2-(4-methoxyphenyl)ethyl]-3-methyl-N-[(1-methylpiperidin-4-yl)methyl]but-2-enamide
• Synonyms: N-[2-(4-methoxyphenyl)ethyl]-3-methyl-N-[(1-methyl-4-piperidinyl)methyl]-2-butenamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.030603243
• LogD (pH = 7.4): 1.5839458
• Log P: 3.146223
• Molar Refractivity: 104.9624 cm^3
• Polarizability: 40.40518 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.58
• LOG S: -3.28
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6