4-methoxy-N-[1-(4-methyl-1H-imidazol-2-yl)ethyl]-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 701052
• Molecular Formular: C22H32N4O3
• Molecular Mass: 400.51448
• Monoisotopic Mass: 400.2474409
• SMILES: n1c([nH]cc1C)C(NC(=O)c1cc(OC2CCN(CC2)C(C)C)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NC(c1[nH]cc(n1)C)C
• InChI: InChI=1S/C22H32N4O3/c1-14(2)26-10-8-18(9-11-26)29-20-12-17(6-7-19(20)28-5)22(27)25-16(4)21-23-13-15(3)24-21/h6-7,12-14,16,18H,8-11H2,1-5H3,(H,23,24)(H,25,27)
• InChIKey: BNXMSMDGFGFJQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-[1-(4-methyl-1H-imidazol-2-yl)ethyl]-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: 3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxy-N-[1-(4-methyl-1H-imidazol-2-yl)ethyl]benzamide
• Synonyms: 3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxy-N-[1-(4-methyl-1H-imidazol-2-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.867737
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8481387
• LogD (pH = 7.4): 0.33488682
• Log P: 1.9117128
• Molar Refractivity: 113.5578 cm^3
• Polarizability: 43.743587 Å^3
• Polar Surface Area: 79.48 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: 2.19
• LOG S: -3.99
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 7