N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

• ChemBase ID: 716416
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: c1([nH]c(=O)[nH]c1)C(=O)N(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)c1c[nH]c(=O)[nH]1)CC1CCN(CC1)C
• InChI: InChI=1S/C20H28N4O3/c1-23-10-7-16(8-11-23)14-24(19(25)18-13-21-20(26)22-18)12-9-15-3-5-17(27-2)6-4-15/h3-6,13,16H,7-12,14H2,1-2H3,(H2,21,22,26)
• InChIKey: IPUWVGGJLLERHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide
• IUPAC Traditional name: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-2-oxo-1,3-dihydroimidazole-4-carboxamide
• Synonyms: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.348433
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9292862
• LogD (pH = 7.4): -0.31817004
• Log P: 0.7523641
• Molar Refractivity: 105.3654 cm^3
• Polarizability: 40.17309 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.79
• LOG S: -4.3
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 7