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

• ChemBase ID: 724170
• Molecular Formular: C26H32N4O2
• Molecular Mass: 432.55788
• Monoisotopic Mass: 432.25252628
• SMILES: n1cn(cc1)CCCNC(=O)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1)NCCCn1cncc1
• InChI: InChI=1S/C26H32N4O2/c31-26(28-14-4-16-30-20-15-27-21-30)23-7-9-24(10-8-23)32-25-12-18-29(19-13-25)17-11-22-5-2-1-3-6-22/h1-3,5-10,15,20-21,25H,4,11-14,16-19H2,(H,28,31)
• InChIKey: CGBKTUAVHBRAMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0635395
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.75020874
• LogD (pH = 7.4): 1.3735981
• Log P: 2.896718
• Molar Refractivity: 128.1209 cm^3
• Polarizability: 48.9794 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.3
• LOG S: -5.79
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 10