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

• ChemBase ID: 731239
• Molecular Formular: C23H23N5
• Molecular Mass: 369.46222
• Monoisotopic Mass: 369.19534576
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(c2nc3c(cc2)cccc3)CCC1
• Canonical SMILES: c1ccc(nc1)Cn1ccnc1C1CCCN(C1)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C23H23N5/c1-2-9-21-18(6-1)10-11-22(26-21)27-14-5-7-19(16-27)23-25-13-15-28(23)17-20-8-3-4-12-24-20/h1-4,6,8-13,15,19H,5,7,14,16-17H2
• InChIKey: BAFOHOLFIMMZGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6147738
• LogD (pH = 7.4): 3.9622545
• Log P: 4.075555
• Molar Refractivity: 110.5893 cm^3
• Polarizability: 43.388706 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: 1.51
• LOG S: -1.88
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4