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

• ChemBase ID: 690438
• Molecular Formular: C23H23N5
• Molecular Mass: 369.46222
• Monoisotopic Mass: 369.19534576
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(c2c3c(ncc2)cccc3)CCC1
• Canonical SMILES: C1CC(CN(C1)c1ccnc2c1cccc2)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C23H23N5/c1-2-6-21-20(5-1)22(9-12-25-21)27-14-3-4-19(17-27)23-26-13-15-28(23)16-18-7-10-24-11-8-18/h1-2,5-13,15,19H,3-4,14,16-17H2
• InChIKey: AXIVXLFABCTZKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.89611787
• LogD (pH = 7.4): 2.6391013
• Log P: 3.3996255
• Molar Refractivity: 110.798 cm^3
• Polarizability: 43.384575 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: 2.59
• LOG S: -2.81
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4