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

• ChemBase ID: 377605
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: n1c([nH]cc1)CN1CCC(Oc2cc(C(=O)NCc3ccccc3)ccc2)CC1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)Cc1ncc[nH]1)NCc1ccccc1
• InChI: InChI=1S/C23H26N4O2/c28-23(26-16-18-5-2-1-3-6-18)19-7-4-8-21(15-19)29-20-9-13-27(14-10-20)17-22-24-11-12-25-22/h1-8,11-12,15,20H,9-10,13-14,16-17H2,(H,24,25)(H,26,28)
• InChIKey: YDXJXLXFIJMSFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2
• Log P: 2.71
• LOG S: -4.55

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.61371
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.188405
• LogD (pH = 7.4): 2.23309
• Log P: 2.3203397
• Molar Refractivity: 113.4544 cm^3
• Polarizability: 43.524216 Å^3
• Polar Surface Area: 70.25 Å^2