2-(1H-indol-1-yl)-1-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 738377
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: c1(n(ccn1)C(C)C)C1CN(C(=O)Cn2ccc3c2cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C(C)C)Cn1ccc2c1cccc2
• InChI: InChI=1S/C21H26N4O/c1-16(2)25-13-10-22-21(25)18-7-5-11-24(14-18)20(26)15-23-12-9-17-6-3-4-8-19(17)23/h3-4,6,8-10,12-13,16,18H,5,7,11,14-15H2,1-2H3
• InChIKey: VWBRNGUTZQMWHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-1-yl)-1-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(indol-1-yl)-1-[3-(1-isopropylimidazol-2-yl)piperidin-1-yl]ethanone
• Synonyms: 1-{2-[3-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-1H-indole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1862583
• LogD (pH = 7.4): 2.8139293
• Log P: 2.84134
• Molar Refractivity: 102.8432 cm^3
• Polarizability: 40.770668 Å^3
• Polar Surface Area: 43.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.04
• LOG S: -4.35
• Polar Surface Area: 43.06 Å^2
• Rotatable Bonds: 4