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

• ChemBase ID: 465621
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCc2c[nH]c3c2cccc3)CC1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H25N5O2/c22-19(27)14-26-12-9-23-21(26)15-7-10-25(11-8-15)20(28)6-5-16-13-24-18-4-2-1-3-17(16)18/h1-4,9,12-13,15,24H,5-8,10-11,14H2,(H2,22,27)
• InChIKey: VADRBQCZVLASPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.502813
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.32015356
• LogD (pH = 7.4): 0.9376282
• Log P: 0.9637479
• Molar Refractivity: 106.6639 cm^3
• Polarizability: 42.036266 Å^3
• Polar Surface Area: 97.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.71
• LOG S: -2.57
• Polar Surface Area: 97.01 Å^2
• Rotatable Bonds: 6