1-[1-(1H-indole-6-carbonyl)piperidin-3-yl]-3-phenylpropan-1-one

• ChemBase ID: 788165
• Molecular Formular: C23H24N2O2
• Molecular Mass: 360.44886
• Monoisotopic Mass: 360.18377802
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1ccc2c(c1)[nH]cc2)CCc1ccccc1
• InChI: InChI=1S/C23H24N2O2/c26-22(11-8-17-5-2-1-3-6-17)20-7-4-14-25(16-20)23(27)19-10-9-18-12-13-24-21(18)15-19/h1-3,5-6,9-10,12-13,15,20,24H,4,7-8,11,14,16H2
• InChIKey: AZWZMOBTMTVVJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1H-indole-6-carbonyl)piperidin-3-yl]-3-phenylpropan-1-one
• IUPAC Traditional name: 1-[1-(1H-indole-6-carbonyl)piperidin-3-yl]-3-phenylpropan-1-one
• Synonyms: 1-[1-(1H-indol-6-ylcarbonyl)-3-piperidinyl]-3-phenyl-1-propanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.056607
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2075524
• LogD (pH = 7.4): 4.2075524
• Log P: 4.2075524
• Molar Refractivity: 107.1182 cm^3
• Polarizability: 42.06818 Å^3
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.35
• LOG S: -3.83
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 5