2-[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]pyridine-3-carboxamide

• ChemBase ID: 523859
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: c1(n(ccn1)Cc1ccccc1)C1CN(c2c(C(=O)N)cccn2)CCC1
• Canonical SMILES: NC(=O)c1cccnc1N1CCCC(C1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C21H23N5O/c22-19(27)18-9-4-10-23-21(18)25-12-5-8-17(15-25)20-24-11-13-26(20)14-16-6-2-1-3-7-16/h1-4,6-7,9-11,13,17H,5,8,12,14-15H2,(H2,22,27)
• InChIKey: JADWNHQGYMFUAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]pyridine-3-carboxamide
• IUPAC Traditional name: 2-[3-(1-benzylimidazol-2-yl)piperidin-1-yl]pyridine-3-carboxamide
• Synonyms: 2-[3-(1-benzyl-1H-imidazol-2-yl)-1-piperidinyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.746942
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6214517
• LogD (pH = 7.4): 2.5806782
• Log P: 2.6870687
• Molar Refractivity: 106.2686 cm^3
• Polarizability: 39.566803 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.77
• LOG S: -3.35
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 5