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

• ChemBase ID: 694793
• Molecular Formular: C21H32N6O
• Molecular Mass: 384.51838
• Monoisotopic Mass: 384.26375967
• SMILES: c1(C2CN(c3cc(C(=O)NCC)ccn3)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CCNC(=O)c1ccnc(c1)N1CCCC(C1)c1nccn1CCCN(C)C
• InChI: InChI=1S/C21H32N6O/c1-4-22-21(28)17-8-9-23-19(15-17)27-12-5-7-18(16-27)20-24-10-14-26(20)13-6-11-25(2)3/h8-10,14-15,18H,4-7,11-13,16H2,1-3H3,(H,22,28)
• InChIKey: TZPMCXCTXJVNRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.318007
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.7829113
• LogD (pH = 7.4): -0.7319898
• Log P: 1.6216837
• Molar Refractivity: 114.1858 cm^3
• Polarizability: 42.548317 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.03
• LOG S: -2.43
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 8