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

• ChemBase ID: 734439
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: n1(c(ncc1)C1CCN(C(=O)NCC2CCCCC2)CC1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1cccnc1)NCC1CCCCC1
• InChI: InChI=1S/C22H31N5O/c28-22(25-16-18-5-2-1-3-6-18)26-12-8-20(9-13-26)21-24-11-14-27(21)17-19-7-4-10-23-15-19/h4,7,10-11,14-15,18,20H,1-3,5-6,8-9,12-13,16-17H2,(H,25,28)
• InChIKey: LKJZQBCXKYDOQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.20733
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5974871
• LogD (pH = 7.4): 2.3954182
• Log P: 2.4262512
• Molar Refractivity: 110.1218 cm^3
• Polarizability: 42.42383 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.82
• LOG S: -3.09
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5