N-{[6-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)pyridin-3-yl]methyl}acetamide

• ChemBase ID: 857831
• Molecular Formular: C21H32N6O
• Molecular Mass: 384.51838
• Monoisotopic Mass: 384.26375967
• SMILES: c1(n(ccn1)CCCN(C)C)C1CCN(c2ncc(CNC(=O)C)cc2)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)c1ccc(cn1)CNC(=O)C)C
• InChI: InChI=1S/C21H32N6O/c1-17(28)23-15-18-5-6-20(24-16-18)26-12-7-19(8-13-26)21-22-9-14-27(21)11-4-10-25(2)3/h5-6,9,14,16,19H,4,7-8,10-13,15H2,1-3H3,(H,23,28)
• InChIKey: OTORVWATQTVITB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[6-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)pyridin-3-yl]methyl}acetamide
• IUPAC Traditional name: N-{[6-(4-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)pyridin-3-yl]methyl}acetamide
• Synonyms: N-{[6-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)pyridin-3-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.474218
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.0458865
• LogD (pH = 7.4): -1.4202535
• Log P: 0.979267
• Molar Refractivity: 113.5333 cm^3
• Polarizability: 42.760994 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: -0.12
• LOG S: -3.21
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 8