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

• ChemBase ID: 454720
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: c1(C2CN(c3nc(C#N)ccc3)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)c1cccc(n1)C#N
• InChI: InChI=1S/C17H21N5O/c1-23-11-10-21-9-7-19-17(21)14-4-3-8-22(13-14)16-6-2-5-15(12-18)20-16/h2,5-7,9,14H,3-4,8,10-11,13H2,1H3
• InChIKey: JZPZAQIPARDRSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.382865
• LogD (pH = 7.4): 2.1985478
• Log P: 2.3069263
• Molar Refractivity: 88.9707 cm^3
• Polarizability: 33.35702 Å^3
• Polar Surface Area: 66.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.83
• LOG S: -2.44
• Polar Surface Area: 66.97 Å^2
• Rotatable Bonds: 5