3-{4-phenyl-1-[4-(pyrrolidin-1-yl)butyl]-1H-imidazol-5-yl}pyridine

• ChemBase ID: 769767
• Molecular Formular: C22H26N4
• Molecular Mass: 346.46864
• Monoisotopic Mass: 346.21574685
• SMILES: n1c(c(n(c1)CCCCN1CCCC1)c1cnccc1)c1ccccc1
• Canonical SMILES: c1ccc(cn1)c1n(CCCCN2CCCC2)cnc1c1ccccc1
• InChI: InChI=1S/C22H26N4/c1-2-9-19(10-3-1)21-22(20-11-8-12-23-17-20)26(18-24-21)16-7-6-15-25-13-4-5-14-25/h1-3,8-12,17-18H,4-7,13-16H2
• InChIKey: OTJNMIOCALHTPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-phenyl-1-[4-(pyrrolidin-1-yl)butyl]-1H-imidazol-5-yl}pyridine
• IUPAC Traditional name: 3-{5-phenyl-3-[4-(pyrrolidin-1-yl)butyl]imidazol-4-yl}pyridine
• Synonyms: 3-[4-phenyl-1-(4-pyrrolidin-1-ylbutyl)-1H-imidazol-5-yl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.15751398
• LogD (pH = 7.4): 0.9041909
• Log P: 3.462846
• Molar Refractivity: 106.6006 cm^3
• Polarizability: 43.755924 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.19
• LOG S: -3.44
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 7