N-(2-methylphenyl)-4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide

• ChemBase ID: 429959
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: n1(c(ncc1)C1CCN(C(=O)Nc2c(C)cccc2)CC1)Cc1ncccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccccn1)Nc1ccccc1C
• InChI: InChI=1S/C22H25N5O/c1-17-6-2-3-8-20(17)25-22(28)26-13-9-18(10-14-26)21-24-12-15-27(21)16-19-7-4-5-11-23-19/h2-8,11-12,15,18H,9-10,13-14,16H2,1H3,(H,25,28)
• InChIKey: PFLNJMJOKWFMPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylphenyl)-4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(2-methylphenyl)-4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidine-1-carboxamide
• Synonyms: N-(2-methylphenyl)-4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.609055
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1702764
• LogD (pH = 7.4): 2.8955283
• Log P: 2.9244297
• Molar Refractivity: 110.4542 cm^3
• Polarizability: 41.60976 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.79
• LOG S: -2.17
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4