2-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-N-(propan-2-yl)pyridine-4-carboxamide

• ChemBase ID: 615756
• Molecular Formular: C21H31N5O
• Molecular Mass: 369.50374
• Monoisotopic Mass: 369.25286064
• SMILES: c1(C2CN(c3cc(C(=O)NC(C)C)ccn3)CCC2)n(ccn1)CCCC
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)c1nccc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C21H31N5O/c1-4-5-11-25-13-10-23-20(25)18-7-6-12-26(15-18)19-14-17(8-9-22-19)21(27)24-16(2)3/h8-10,13-14,16,18H,4-7,11-12,15H2,1-3H3,(H,24,27)
• InChIKey: CWAGYULNWNCWOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-N-(propan-2-yl)pyridine-4-carboxamide
• IUPAC Traditional name: 2-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-N-isopropylpyridine-4-carboxamide
• Synonyms: 2-[3-(1-butyl-1H-imidazol-2-yl)-1-piperidinyl]-N-isopropylisonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.419877
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2954206
• LogD (pH = 7.4): 3.1707542
• Log P: 3.2835536
• Molar Refractivity: 109.5937 cm^3
• Polarizability: 41.02068 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.54
• LOG S: -2.35
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7