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

• ChemBase ID: 697257
• Molecular Formular: C21H22N4O
• Molecular Mass: 346.42558
• Monoisotopic Mass: 346.17936134
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2ncccc2)CC1)Cc1ccccc1
• Canonical SMILES: O=C(c1ccccn1)N1CCC(CC1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C21H22N4O/c26-21(19-8-4-5-11-22-19)24-13-9-18(10-14-24)20-23-12-15-25(20)16-17-6-2-1-3-7-17/h1-8,11-12,15,18H,9-10,13-14,16H2
• InChIKey: YUORQNLHZKUZGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.000566
• LogD (pH = 7.4): 2.6337247
• Log P: 2.6618621
• Molar Refractivity: 101.1019 cm^3
• Polarizability: 38.509865 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: 1.47
• LOG S: -2.98
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4