2-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}quinoline

• ChemBase ID: 460730
• Molecular Formular: C23H23N5
• Molecular Mass: 369.46222
• Monoisotopic Mass: 369.19534576
• SMILES: n1(c(ncc1)C1CCN(c2nc3c(cc2)cccc3)CC1)Cc1cnccc1
• Canonical SMILES: c1ccc(cn1)Cn1ccnc1C1CCN(CC1)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C23H23N5/c1-2-6-21-19(5-1)7-8-22(26-21)27-13-9-20(10-14-27)23-25-12-15-28(23)17-18-4-3-11-24-16-18/h1-8,11-12,15-16,20H,9-10,13-14,17H2
• InChIKey: YKWCCSRSBLPAOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}quinoline
• IUPAC Traditional name: 2-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}quinoline
• Synonyms: 2-{4-[1-(3-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2725246
• LogD (pH = 7.4): 3.697236
• Log P: 3.8381755
• Molar Refractivity: 111.2655 cm^3
• Polarizability: 43.388214 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: 1.48
• LOG S: -1.86
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4