5-[3-(1-benzyl-1H-imidazol-2-yl)piperidine-1-carbonyl]pyridine-2-carbonitrile

• ChemBase ID: 615981
• Molecular Formular: C22H21N5O
• Molecular Mass: 371.43504
• Monoisotopic Mass: 371.17461032
• SMILES: c1(n(ccn1)Cc1ccccc1)C1CN(C(=O)c2cnc(C#N)cc2)CCC1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCCC(C1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C22H21N5O/c23-13-20-9-8-18(14-25-20)22(28)27-11-4-7-19(16-27)21-24-10-12-26(21)15-17-5-2-1-3-6-17/h1-3,5-6,8-10,12,14,19H,4,7,11,15-16H2
• InChIKey: YANLTRDILIPMIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(1-benzyl-1H-imidazol-2-yl)piperidine-1-carbonyl]pyridine-2-carbonitrile
• IUPAC Traditional name: 5-[3-(1-benzylimidazol-2-yl)piperidine-1-carbonyl]pyridine-2-carbonitrile
• Synonyms: 5-{[3-(1-benzyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2-pyridinecarbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0265224
• LogD (pH = 7.4): 2.6473327
• Log P: 2.6738658
• Molar Refractivity: 106.6695 cm^3
• Polarizability: 40.3414 Å^3
• Polar Surface Area: 74.81 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: 1.24
• LOG S: -3.23
• Polar Surface Area: 74.81 Å^2
• Rotatable Bonds: 4