3-methyl-2-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine

• ChemBase ID: 861138
• Molecular Formular: C20H23N5
• Molecular Mass: 333.43012
• Monoisotopic Mass: 333.19534576
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(c2ncccc2C)CCC1
• Canonical SMILES: Cc1cccnc1N1CCCC(C1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C20H23N5/c1-16-6-4-10-22-19(16)24-12-5-7-17(14-24)20-23-11-13-25(20)15-18-8-2-3-9-21-18/h2-4,6,8-11,13,17H,5,7,12,14-15H2,1H3
• InChIKey: PEXHRNGIQPTRIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine
• IUPAC Traditional name: 3-methyl-2-{3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine
• Synonyms: 3-methyl-2-{3-[1-(2-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0315576
• LogD (pH = 7.4): 2.9909158
• Log P: 3.2136493
• Molar Refractivity: 99.5523 cm^3
• Polarizability: 37.603523 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.76
• LOG S: -1.83
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4