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

• ChemBase ID: 472117
• Molecular Formular: C26H32N4O2
• Molecular Mass: 432.55788
• Monoisotopic Mass: 432.25252628
• SMILES: n1(c(ncc1)C)CCNC(=O)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1)NCCn1ccnc1C
• InChI: InChI=1S/C26H32N4O2/c1-21-27-14-19-30(21)20-15-28-26(31)23-7-9-24(10-8-23)32-25-12-17-29(18-13-25)16-11-22-5-3-2-4-6-22/h2-10,14,19,25H,11-13,15-18,20H2,1H3,(H,28,31)
• InChIKey: PBCUUAODYOFYBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.28
• LOG S: -6.01
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 9
• H Acceptors: 5
• H Donor: 1

JChem

• Molar Refractivity: 127.6962 cm^3
• Polarizability: 48.900917 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 15.042412
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1659412
• LogD (pH = 7.4): 1.2640356
• Log P: 2.959823