2-(1H-imidazol-2-yl)-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]benzamide

• ChemBase ID: 397862
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: c1(c2c(C(=O)NCC(N3CCCCC3)c3cnccc3)cccc2)ncc[nH]1
• Canonical SMILES: O=C(c1ccccc1c1[nH]ccn1)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C22H25N5O/c28-22(19-9-3-2-8-18(19)21-24-11-12-25-21)26-16-20(17-7-6-10-23-15-17)27-13-4-1-5-14-27/h2-3,6-12,15,20H,1,4-5,13-14,16H2,(H,24,25)(H,26,28)
• InChIKey: DVZBABPNCAZQRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-2-yl)-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]benzamide
• IUPAC Traditional name: 2-(1H-imidazol-2-yl)-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]benzamide
• Synonyms: 2-(1H-imidazol-2-yl)-N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.3555975
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.38061583
• LogD (pH = 7.4): 1.8631258
• Log P: 2.3894408
• Molar Refractivity: 120.3765 cm^3
• Polarizability: 42.633327 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.69
• LOG S: -1.23
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6