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

• ChemBase ID: 338620
• Molecular Formular: C24H29N5O2
• Molecular Mass: 419.51936
• Monoisotopic Mass: 419.23212519
• SMILES: c1(n(ccn1)CC)CNC(=O)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: CCn1ccnc1CNC(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C24H29N5O2/c1-2-29-16-13-26-23(29)17-27-24(30)19-6-8-21(9-7-19)31-22-10-14-28(15-11-22)18-20-5-3-4-12-25-20/h3-9,12-13,16,22H,2,10-11,14-15,17-18H2,1H3,(H,27,30)
• InChIKey: NIWFBILJTANYPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.968267
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.43494338
• LogD (pH = 7.4): 1.5505849
• Log P: 1.7646232
• Molar Refractivity: 120.4206 cm^3
• Polarizability: 46.225307 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.75
• LOG S: -4.62
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7