6-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-2-carbonitrile

• ChemBase ID: 836029
• Molecular Formular: C20H20N6
• Molecular Mass: 344.413
• Monoisotopic Mass: 344.17494467
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(c2nc(C#N)ccc2)CCC1
• Canonical SMILES: N#Cc1cccc(n1)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C20H20N6/c21-12-18-6-1-7-19(24-18)25-10-3-5-17(15-25)20-23-9-11-26(20)14-16-4-2-8-22-13-16/h1-2,4,6-9,11,13,17H,3,5,10,14-15H2
• InChIKey: WXQFWLSZWLWBCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-2-carbonitrile
• IUPAC Traditional name: 6-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine-2-carbonitrile
• Synonyms: 6-{3-[1-(3-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-2-pyridinecarbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7747195
• LogD (pH = 7.4): 2.7539082
• Log P: 2.8607023
• Molar Refractivity: 100.3829 cm^3
• Polarizability: 37.67097 Å^3
• Polar Surface Area: 70.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.11
• LOG S: -1.62
• Polar Surface Area: 70.63 Å^2
• Rotatable Bonds: 4