2-[2-(1-{3-[4-(dimethylamino)phenyl]propanoyl}piperidin-3-yl)-1H-imidazol-1-yl]acetamide

• ChemBase ID: 582239
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)CCc2ccc(N(C)C)cc2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)CCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C21H29N5O2/c1-24(2)18-8-5-16(6-9-18)7-10-20(28)25-12-3-4-17(14-25)21-23-11-13-26(21)15-19(22)27/h5-6,8-9,11,13,17H,3-4,7,10,12,14-15H2,1-2H3,(H2,22,27)
• InChIKey: HWEIDWBLZOGTRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1-{3-[4-(dimethylamino)phenyl]propanoyl}piperidin-3-yl)-1H-imidazol-1-yl]acetamide
• IUPAC Traditional name: 2-[2-(1-{3-[4-(dimethylamino)phenyl]propanoyl}piperidin-3-yl)imidazol-1-yl]acetamide
• Synonyms: 2-[2-(1-{3-[4-(dimethylamino)phenyl]propanoyl}piperidin-3-yl)-1H-imidazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.686827
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.39760435
• LogD (pH = 7.4): 1.1028676
• Log P: 1.1289372
• Molar Refractivity: 109.852 cm^3
• Polarizability: 41.66363 Å^3
• Polar Surface Area: 84.46 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: 0.94
• LOG S: -2.8
• Polar Surface Area: 84.46 Å^2
• Rotatable Bonds: 7