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

• ChemBase ID: 778923
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: n1(c(ncc1)C1CCN(C(=O)NCCCCC)CC1)Cc1ncccc1
• Canonical SMILES: CCCCCNC(=O)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C20H29N5O/c1-2-3-5-11-23-20(26)24-13-8-17(9-14-24)19-22-12-15-25(19)16-18-7-4-6-10-21-18/h4,6-7,10,12,15,17H,2-3,5,8-9,11,13-14,16H2,1H3,(H,23,26)
• InChIKey: SXILOAZTMYLXMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.174431
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.407754
• LogD (pH = 7.4): 2.1330063
• Log P: 2.1619074
• Molar Refractivity: 102.3292 cm^3
• Polarizability: 39.47014 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.35
• LOG S: -2.5
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7