2-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-3-carboxamide

• ChemBase ID: 665313
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: c1(n(ccn1)C(C)C)C1CN(c2c(C(=O)N)cccn2)CCC1
• Canonical SMILES: CC(n1ccnc1C1CCCN(C1)c1ncccc1C(=O)N)C
• InChI: InChI=1S/C17H23N5O/c1-12(2)22-10-8-20-16(22)13-5-4-9-21(11-13)17-14(15(18)23)6-3-7-19-17/h3,6-8,10,12-13H,4-5,9,11H2,1-2H3,(H2,18,23)
• InChIKey: WXJZCMYLUIYQNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-3-carboxamide
• IUPAC Traditional name: 2-[3-(1-isopropylimidazol-2-yl)piperidin-1-yl]pyridine-3-carboxamide
• Synonyms: 2-[3-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.746942
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.66637355
• LogD (pH = 7.4): 1.6266644
• Log P: 1.7359785
• Molar Refractivity: 90.8234 cm^3
• Polarizability: 33.663086 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.87
• LOG S: -2.23
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 4