4-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}benzonitrile

• ChemBase ID: 572519
• Molecular Formular: C22H21N5O
• Molecular Mass: 371.43504
• Monoisotopic Mass: 371.17461032
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2ccc(C#N)cc2)CC1)Cc1cnccc1
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C22H21N5O/c23-14-17-3-5-20(6-4-17)22(28)26-11-7-19(8-12-26)21-25-10-13-27(21)16-18-2-1-9-24-15-18/h1-6,9-10,13,15,19H,7-8,11-12,16H2
• InChIKey: DQSOUYNLZBZVHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}benzonitrile
• IUPAC Traditional name: 4-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}benzonitrile
• Synonyms: 4-({4-[1-(3-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3033441
• LogD (pH = 7.4): 2.101275
• Log P: 2.132108
• Molar Refractivity: 107.1955 cm^3
• Polarizability: 40.331505 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: 0.52
• LOG S: -1.32
• Polar Surface Area: 74.81 Å^2
• Rotatable Bonds: 4