3-({1-[2-(1H-imidazol-4-yl)acetyl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide

• ChemBase ID: 331188
• Molecular Formular: C20H26N4O4
• Molecular Mass: 386.44484
• Monoisotopic Mass: 386.19540533
• SMILES: C(=O)(N1CCC(Oc2cc(C(=O)NCCOC)ccc2)CC1)Cc1nc[nH]c1
• Canonical SMILES: COCCNC(=O)c1cccc(c1)OC1CCN(CC1)C(=O)Cc1c[nH]cn1
• InChI: InChI=1S/C20H26N4O4/c1-27-10-7-22-20(26)15-3-2-4-18(11-15)28-17-5-8-24(9-6-17)19(25)12-16-13-21-14-23-16/h2-4,11,13-14,17H,5-10,12H2,1H3,(H,21,23)(H,22,26)
• InChIKey: GAQPYJIXDRZJAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[2-(1H-imidazol-4-yl)acetyl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide
• IUPAC Traditional name: 3-({1-[2-(1H-imidazol-4-yl)acetyl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide
• Synonyms: 3-{[1-(1H-imidazol-4-ylacetyl)piperidin-4-yl]oxy}-N-(2-methoxyethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.987218
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.51847684
• LogD (pH = 7.4): 0.16154663
• Log P: 0.19833599
• Molar Refractivity: 104.5668 cm^3
• Polarizability: 39.873463 Å^3
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.38
• LOG S: -3.0
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 8