2-chloro-N-({1-[2-(1H-imidazol-4-yl)acetyl]piperidin-3-yl}methyl)benzamide

• ChemBase ID: 764176
• Molecular Formular: C18H21ClN4O2
• Molecular Mass: 360.83794
• Monoisotopic Mass: 360.13530361
• SMILES: C(=O)(N1CC(CNC(=O)c2c(Cl)cccc2)CCC1)Cc1nc[nH]c1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1ccccc1Cl)Cc1nc[nH]c1
• InChI: InChI=1S/C18H21ClN4O2/c19-16-6-2-1-5-15(16)18(25)21-9-13-4-3-7-23(11-13)17(24)8-14-10-20-12-22-14/h1-2,5-6,10,12-13H,3-4,7-9,11H2,(H,20,22)(H,21,25)
• InChIKey: NZYFAEXJOJDVKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-({1-[2-(1H-imidazol-4-yl)acetyl]piperidin-3-yl}methyl)benzamide
• IUPAC Traditional name: 2-chloro-N-({1-[2-(1H-imidazol-4-yl)acetyl]piperidin-3-yl}methyl)benzamide
• Synonyms: 2-chloro-N-{[1-(1H-imidazol-4-ylacetyl)piperidin-3-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.903157
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7923721
• LogD (pH = 7.4): 1.4723953
• Log P: 1.509185
• Molar Refractivity: 96.5841 cm^3
• Polarizability: 36.701557 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.6
• LOG S: -2.34
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5