6-[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]pyridine-3-carbonitrile

• ChemBase ID: 503340
• Molecular Formular: C21H21N5
• Molecular Mass: 343.42494
• Monoisotopic Mass: 343.1796957
• SMILES: c1(n(ccn1)Cc1ccccc1)C1CN(c2ncc(C#N)cc2)CCC1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCCC(C1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C21H21N5/c22-13-18-8-9-20(24-14-18)25-11-4-7-19(16-25)21-23-10-12-26(21)15-17-5-2-1-3-6-17/h1-3,5-6,8-10,12,14,19H,4,7,11,15-16H2
• InChIKey: LQBHSSWKXMAKRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]pyridine-3-carbonitrile
• IUPAC Traditional name: 6-[3-(1-benzylimidazol-2-yl)piperidin-1-yl]pyridine-3-carbonitrile
• Synonyms: 6-[3-(1-benzyl-1H-imidazol-2-yl)-1-piperidinyl]nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7740164
• LogD (pH = 7.4): 3.5883687
• Log P: 3.6925244
• Molar Refractivity: 102.9118 cm^3
• Polarizability: 38.56966 Å^3
• Polar Surface Area: 57.74 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: 3.01
• LOG S: -4.54
• Polar Surface Area: 57.74 Å^2
• Rotatable Bonds: 4