2-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)pyridine-4-carboxamide

• ChemBase ID: 681357
• Molecular Formular: C19H28N6O
• Molecular Mass: 356.46522
• Monoisotopic Mass: 356.23245955
• SMILES: c1(C2CN(c3cc(C(=O)N)ccn3)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)c1nccc(c1)C(=O)N)C
• InChI: InChI=1S/C19H28N6O/c1-23(2)9-4-11-24-12-8-22-19(24)16-5-3-10-25(14-16)17-13-15(18(20)26)6-7-21-17/h6-8,12-13,16H,3-5,9-11,14H2,1-2H3,(H2,20,26)
• InChIKey: VPXBTVNIFINRMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)pyridine-4-carboxamide
• IUPAC Traditional name: 2-(3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)pyridine-4-carboxamide
• Synonyms: 2-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}-1-piperidinyl)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.855603
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.3690987
• LogD (pH = 7.4): -1.3125383
• Log P: 1.0411997
• Molar Refractivity: 104.5405 cm^3
• Polarizability: 38.868214 Å^3
• Polar Surface Area: 80.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.48
• LOG S: -2.21
• Polar Surface Area: 80.28 Å^2
• Rotatable Bonds: 7