2-{2-[1-(1H-indole-6-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

• ChemBase ID: 445473
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)c2cc3[nH]ccc3cc2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C19H21N5O2/c20-17(25)12-23-9-7-22-18(23)15-2-1-8-24(11-15)19(26)14-4-3-13-5-6-21-16(13)10-14/h3-7,9-10,15,21H,1-2,8,11-12H2,(H2,20,25)
• InChIKey: KCXHCKJBATUXHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[1-(1H-indole-6-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide
• IUPAC Traditional name: 2-{2-[1-(1H-indole-6-carbonyl)piperidin-3-yl]imidazol-1-yl}acetamide
• Synonyms: 2-{2-[1-(1H-indol-6-ylcarbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.909785
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.06544063
• LogD (pH = 7.4): 0.6702949
• Log P: 0.6949213
• Molar Refractivity: 97.8575 cm^3
• Polarizability: 38.14036 Å^3
• Polar Surface Area: 97.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.76
• LOG S: -2.42
• Polar Surface Area: 97.01 Å^2
• Rotatable Bonds: 4