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

• ChemBase ID: 787523
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: C(=O)(c1c(c2ncc[nH]2)cccc1)NC1CN(CC2CCCCC2)CCC1
• Canonical SMILES: O=C(c1ccccc1c1ncc[nH]1)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C22H30N4O/c27-22(20-11-5-4-10-19(20)21-23-12-13-24-21)25-18-9-6-14-26(16-18)15-17-7-2-1-3-8-17/h4-5,10-13,17-18H,1-3,6-9,14-16H2,(H,23,24)(H,25,27)
• InChIKey: DLYYQOBAJBATQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.355916
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.30895445
• LogD (pH = 7.4): 1.6706454
• Log P: 3.5523548
• Molar Refractivity: 119.0648 cm^3
• Polarizability: 42.42407 Å^3
• Polar Surface Area: 61.02 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: 3.98
• LOG S: -4.82
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5