2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide

• ChemBase ID: 471393
• Molecular Formular: C20H26N4O4
• Molecular Mass: 386.44484
• Monoisotopic Mass: 386.19540533
• SMILES: c1(C(=O)NCc2nc(c[nH]2)C)c(OC2CCN(C(=O)COC)CC2)cccc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccccc1C(=O)NCc1[nH]cc(n1)C
• InChI: InChI=1S/C20H26N4O4/c1-14-11-21-18(23-14)12-22-20(26)16-5-3-4-6-17(16)28-15-7-9-24(10-8-15)19(25)13-27-2/h3-6,11,15H,7-10,12-13H2,1-2H3,(H,21,23)(H,22,26)
• InChIKey: OSMRWVVRCJXJFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide
• IUPAC Traditional name: 2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide
• Synonyms: 2-{[1-(methoxyacetyl)-4-piperidinyl]oxy}-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.726735
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.85222816
• LogD (pH = 7.4): -0.23944236
• Log P: -0.21999045
• Molar Refractivity: 104.1579 cm^3
• Polarizability: 39.801853 Å^3
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.04
• LOG S: -3.64
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 6