N-(3-methylphenyl)-4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide

• ChemBase ID: 630369
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: n1(c(ncc1)C1CCN(C(=O)Nc2cc(ccc2)C)CC1)Cc1ccncc1
• Canonical SMILES: Cc1cccc(c1)NC(=O)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C22H25N5O/c1-17-3-2-4-20(15-17)25-22(28)26-12-7-19(8-13-26)21-24-11-14-27(21)16-18-5-9-23-10-6-18/h2-6,9-11,14-15,19H,7-8,12-13,16H2,1H3,(H,25,28)
• InChIKey: ZBWRPZLUQBMRQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylphenyl)-4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(3-methylphenyl)-4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidine-1-carboxamide
• Synonyms: N-(3-methylphenyl)-4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.430189
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9132794
• LogD (pH = 7.4): 2.8096702
• Log P: 2.8429577
• Molar Refractivity: 110.9764 cm^3
• Polarizability: 41.60671 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