4-[3-(1-benzyl-1H-imidazol-2-yl)piperidine-1-carbonyl]pyridine

• ChemBase ID: 693520
• Molecular Formular: C21H22N4O
• Molecular Mass: 346.42558
• Monoisotopic Mass: 346.17936134
• SMILES: c1(n(ccn1)Cc1ccccc1)C1CN(C(=O)c2ccncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccccc1)c1ccncc1
• InChI: InChI=1S/C21H22N4O/c26-21(18-8-10-22-11-9-18)25-13-4-7-19(16-25)20-23-12-14-24(20)15-17-5-2-1-3-6-17/h1-3,5-6,8-12,14,19H,4,7,13,15-16H2
• InChIKey: HDDUECXAWWOTEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1-benzyl-1H-imidazol-2-yl)piperidine-1-carbonyl]pyridine
• IUPAC Traditional name: 4-[3-(1-benzylimidazol-2-yl)piperidine-1-carbonyl]pyridine
• Synonyms: 4-{[3-(1-benzyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7817123
• LogD (pH = 7.4): 2.40535
• Log P: 2.4319193
• Molar Refractivity: 101.3199 cm^3
• Polarizability: 38.50411 Å^3
• Polar Surface Area: 51.02 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: 1.14
• LOG S: -2.7
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4