3-({3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}methyl)benzonitrile

• ChemBase ID: 529844
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: c1(C2CN(Cc3cc(C#N)ccc3)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)Cc1cccc(c1)C#N
• InChI: InChI=1S/C19H24N4O/c1-24-11-10-23-9-7-21-19(23)18-6-3-8-22(15-18)14-17-5-2-4-16(12-17)13-20/h2,4-5,7,9,12,18H,3,6,8,10-11,14-15H2,1H3
• InChIKey: UKUHIILVPNBVMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}methyl)benzonitrile
• IUPAC Traditional name: 3-({3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}methyl)benzonitrile
• Synonyms: 3-({3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinyl}methyl)benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9770908
• LogD (pH = 7.4): 1.083933
• Log P: 2.3776436
• Molar Refractivity: 95.3002 cm^3
• Polarizability: 36.46839 Å^3
• Polar Surface Area: 54.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.44
• LOG S: -2.05
• Polar Surface Area: 54.08 Å^2
• Rotatable Bonds: 6