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

• ChemBase ID: 548343
• Molecular Formular: C25H30N4O2
• Molecular Mass: 418.5313
• Monoisotopic Mass: 418.23687622
• SMILES: n1cn(cc1)CCNC(=O)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1)NCCn1cncc1
• InChI: InChI=1S/C25H30N4O2/c30-25(27-14-19-29-18-13-26-20-29)22-6-8-23(9-7-22)31-24-11-16-28(17-12-24)15-10-21-4-2-1-3-5-21/h1-9,13,18,20,24H,10-12,14-17,19H2,(H,27,30)
• InChIKey: RLMJOCGCAPVTCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.042414
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.80903053
• LogD (pH = 7.4): 1.3149569
• Log P: 2.8367584
• Molar Refractivity: 123.2555 cm^3
• Polarizability: 47.13592 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.01
• LOG S: -5.37
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 9